2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]acetamide

• ChemBase ID: 428410
• Molecular Formular: C20H30N6O3
• Molecular Mass: 402.4906
• Monoisotopic Mass: 402.23793885
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)Cn2nnnc2CN2CCCCCC2)cccc1OC
• InChI: InChI=1S/C20H30N6O3/c1-28-17-9-7-8-16(20(17)29-2)10-11-21-19(27)15-26-18(22-23-24-26)14-25-12-5-3-4-6-13-25/h7-9H,3-6,10-15H2,1-2H3,(H,21,27)
• InChIKey: VLXGPOVNTSTWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032713
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.041358702
• LogD (pH = 7.4): 1.1776786
• Log P: 1.2547183
• Molar Refractivity: 123.2448 cm^3
• Polarizability: 42.313744 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.86
• LOG S: -2.62
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7