2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 390396
• Molecular Formular: C19H25ClN8O
• Molecular Mass: 416.9078
• Monoisotopic Mass: 416.18398514
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)Cn1nnnc1CN1CCCCCC1)C
• InChI: InChI=1S/C19H25ClN8O/c1-26(11-17-21-15-7-6-14(20)10-16(15)22-17)19(29)13-28-18(23-24-25-28)12-27-8-4-2-3-5-9-27/h6-7,10H,2-5,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: JVOZAENWUDCKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.368132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17521735
• LogD (pH = 7.4): 1.3903527
• Log P: 1.468545
• Molar Refractivity: 123.5024 cm^3
• Polarizability: 43.450253 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.45
• LOG S: -3.15
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6