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CAS 106996-32-1 N-[5-(TRIMETHOXYSILYL)-2-AZA-1-OXOPENTYL]CAPROLACTAM molecular structure lightbox
CAS RN: 106996-32-1

N-[5-(TRIMETHOXYSILYL)-2-AZA-1-OXOPENTYL]CAPROLACTAM

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Batchno.20250519 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS106996-32-1
  • Purity/Analytical Methods: >99.0%
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106996-32-1 / 2-oxo-N-(3-trimethoxysilylpropyl)azepane-1-carboxamide

N-[5-(TRIMETHOXYSILYL)-2-AZA-1-OXOPENTYL]CAPROLACTAM | 2-oxo-N-(3-trimethoxysilylpropyl)azepane-1-carboxamide | 2-Oxo-N-(3-(trimethoxysilyl)propyl)azepane-1-carboxamide

Standard CAS: 106996-32-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106996-32-1
Multi CAS
Yes
Molecular Formula
C13H26N2O5Si
Molecular Weight
318.440000
Exact Mass
318.161098
SMILES
CO[Si](CCCNC(=O)N1CCCCCC1=O)(OC)OC
InChI
InChI=1S/C13H26N2O5Si/c1-18-21(19-2,20-3)11-7-9-14-13(17)15-10-6-4-5-8-12(15)16/h4-11H2,1-3H3,(H,14,17)
InChIKey
XLOUXCBUKZRSQG-UHFFFAOYSA-N
Synonyms
N-[5-(TRIMETHOXYSILYL)-2-AZA-1-OXOPENTYL]CAPROLACTAM 2-oxo-N-(3-trimethoxysilylpropyl)azepane-1-carboxamide 2-Oxo-N-(3-(trimethoxysilyl)propyl)azepane-1-carboxamide XLOUXCBUKZRSQG-UHFFFAOYSA-N C13H26N2O5Si

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.85
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.78
TPSA
77.1

LogP / Solubility

WLOGP
1.37
MLOGP
1.22
XLogP3
1.37
Consensus LogP
1.32
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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