N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 474111
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)c1nnn[nH]1)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N7O2/c1-25(12-13-5-4-6-14(11-13)18-21-23-24-22-18)17(27)9-10-26-16-8-3-2-7-15(16)20-19(26)28/h2-8,11H,9-10,12H2,1H3,(H,20,28)(H,21,22,23,24)
• InChIKey: YEPXCMIBGHUIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.2918015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4610924
• LogD (pH = 7.4): -0.047605816
• Log P: 1.5508475
• 摩尔折射率: 117.4851 cm^3
• 极化性: 39.1198 Å^3
• 极化表面积: 107.11 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.15
• 极化表面积: 112.56 Å^2
• 可自由旋转的化学键: 6