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

• ChemBase编号: 339251
• 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(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)Cn1nnnc1CN1CCCCCC1)C)C
• InChI: InChI=1S/C20H30N6O2/c1-16(17-9-8-10-18(13-17)28-3)24(2)20(27)15-26-19(21-22-23-26)14-25-11-6-4-5-7-12-25/h8-10,13,16H,4-7,11-12,14-15H2,1-3H3
• InChIKey: PGSRXYWZBGHKFF-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-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5506264
• LogD (pH = 7.4): 1.6869408
• Log P: 1.7639794
• 摩尔折射率: 121.3421 cm^3
• 极化性: 41.61379 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 2.47
• LOG S: -0.97
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6