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CAS 296280-56-3 Acetamide, N,N’-[1,3-propanediylbis(oxy-7,1-naphthalenediyl-2,1-ethanediyl)]bis- molecular structure lightbox
CAS RN: 296280-56-3

Acetamide, N,N’-[1,3-propanediylbis(oxy-7,1-naphthalenediyl-2,1-ethanediyl)]bis-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS296280-56-3
  • Purity/Analytical Methods: >99.0%
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296280-56-3 / N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide

Standard CAS: 296280-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
296280-56-3
Multi CAS
No
Molecular Formula
C31H34N2O4
Molecular Weight
498.600000
Exact Mass
498.251858
InChI
InChI=1S/C31H34N2O4/c1-22(34)32-16-14-26-8-3-6-24-10-12-28(20-30(24)26)36-18-5-19-37-29-13-11-25-7-4-9-27(31(25)21-29)15-17-33-23(2)35/h3-4,6-13,20-21H,5,14-19H2,1-2H3,(H,32,34)(H,33,35)
InChIKey
NSXBZYDTTKLTOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
148.28
TPSA
76.66

LogP / Solubility

WLOGP
5.2
MLOGP
4.61
XLogP3
5.6
Consensus LogP
5.14
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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