2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide

• ChemBase编号: 702366
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C20H30N6O2/c1-24(14-11-18(27)17-9-5-4-6-10-17)20(28)16-26-19(21-22-23-26)15-25-12-7-2-3-8-13-25/h4-6,9-10,18,27H,2-3,7-8,11-16H2,1H3
• InChIKey: ZNWGCBGXPAIDLM-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-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.442661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27865285
• LogD (pH = 7.4): 0.8576618
• Log P: 0.9347005
• 摩尔折射率: 121.288 cm^3
• 极化性: 41.55729 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.25
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8