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CAS 1086138-48-8 Oxazole, 2,2′-(1,3-phenylene)bis[4,5-dihydro-4-(1-methylethyl)-, (4R,4’R)- molecular structure lightbox
CAS RN: 1086138-48-8

Oxazole, 2,2′-(1,3-phenylene)bis[4,5-dihydro-4-(1-methylethyl)-, (4R,4’R)-

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Batchno.20250904 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
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Batchno.20260620 100mg In stock Shanghai Inquiry
Batchno.20250122 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250123 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
  • Product code: starshine_CAS1086138-48-8
  • Purity/Analytical Methods: >99.0%
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1086138-48-8 / (4R)-4-propan-2-yl-2-[3-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole

1,3-Bis(4-isopropyl-4,5-dihydrooxazol-2-yl)benzene | SCHEMBL1465722 | HMS3345D07

Standard CAS: 1086138-48-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1086138-48-8
Multi CAS
Yes
Molecular Formula
C18H24N2O2
Molecular Weight
300.400000
Exact Mass
300.183778
SMILES
CC(C)[C@@H]1COC(=N1)C2=CC(=CC=C2)C3=N[C@@H](CO3)C(C)C
InChI
InChI=1S/C18H24N2O2/c1-11(2)15-9-21-17(19-15)13-6-5-7-14(8-13)18-20-16(10-22-18)12(3)4/h5-8,11-12,15-16H,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKey
ZGKPVKPCZOURSR-HOTGVXAUSA-N
Synonyms
1,3-Bis(4-isopropyl-4,5-dihydrooxazol-2-yl)benzene SCHEMBL1465722 HMS3345D07 (S,S)-1,3-Bis(4-isopropyl-2-oxazolin-2-yl)benzene 2,2'-(1,3-Phenylene)bis[4,5-dihydro-4-(1-methylethyl)oxazole]

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
88.67
TPSA
43.18

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.7
Consensus LogP
3.3
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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