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CAS 747414-21-7 5-(2,4-bis(benzyloxy)-5-isopropylphenyl)-N-ethylisoxazole-3-carboxaMide molecular structure lightbox
CAS RN: 747414-21-7

5-(2,4-bis(benzyloxy)-5-isopropylphenyl)-N-ethylisoxazole-3-carboxaMide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250306 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS747414-21-7
  • Purity/Analytical Methods: >99.0%
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747414-21-7 / 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-1,2-oxazole-3-carboxamide

Standard CAS: 747414-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
747414-21-7
Multi CAS
No
Molecular Formula
C29H30N2O4
Molecular Weight
470.600000
Exact Mass
470.220557
InChI
InChI=1S/C29H30N2O4/c1-4-30-29(32)25-16-28(35-31-25)24-15-23(20(2)3)26(33-18-21-11-7-5-8-12-21)17-27(24)34-19-22-13-9-6-10-14-22/h5-17,20H,4,18-19H2,1-3H3,(H,30,32)
InChIKey
BEZNKTGLEYAPEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.24
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
135.58
TPSA
73.59

LogP / Solubility

WLOGP
6.37
MLOGP
5.64
XLogP3
6.1
Consensus LogP
6.04
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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