2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide

• ChemBase编号: 389303
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(17-28-20(23-24-25-28)16-26-9-3-1-2-4-10-26)22-15-18-5-7-19(8-6-18)27-11-13-30-14-12-27/h5-8H,1-4,9-17H2,(H,22,29)
• InChIKey: GKRREOVHBFKJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[4-(4-morpholinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.127147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.042441983
• LogD (pH = 7.4): 1.093903
• Log P: 1.170943
• 摩尔折射率: 129.0665 cm^3
• 极化性: 43.89368 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.44
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7