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

• ChemBase编号: 371044
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C18H27N7O/c1-15(16-9-5-6-10-19-16)23(2)18(26)14-25-17(20-21-22-25)13-24-11-7-3-4-8-12-24/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3
• InChIKey: ROGZRQHSTNEFPD-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-methyl-N-[1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2902469
• LogD (pH = 7.4): 0.8604145
• Log P: 0.93763936
• 摩尔折射率: 112.2749 cm^3
• 极化性: 38.201057 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -0.9
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6