4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 833595
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(CN(C(=O)c2c(c3nnn[nH]3)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C20H26N6O2/c1-13(2)17-12-25(10-9-18(27)26(17)11-14-7-8-14)20(28)16-6-4-3-5-15(16)19-21-23-24-22-19/h3-6,13-14,17H,7-12H2,1-2H3,(H,21,22,23,24)
• InChIKey: MQKDFOMIGKUNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 4.133259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63088894
• LogD (pH = 7.4): 0.21785438
• Log P: 1.8203264
• 摩尔折射率: 118.079 cm^3
• 极化性: 40.36931 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.73
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5