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

• ChemBase编号: 391366
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N7O/c28-20(21-10-9-16-13-22-18-8-4-3-7-17(16)18)15-27-19(23-24-25-27)14-26-11-5-1-2-6-12-26/h3-4,7-8,13,22H,1-2,5-6,9-12,14-15H2,(H,21,28)
• InChIKey: KXDDHNBZMHHLPR-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-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.318344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45546323
• LogD (pH = 7.4): 1.591783
• Log P: 1.6688228
• 摩尔折射率: 121.4049 cm^3
• 极化性: 42.446243 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.22
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7