N-(1H-imidazol-2-ylmethyl)-3-methyl-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 642846
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(=O)n(c2c(n1C)cc(C(=O)NCc1ncc[nH]1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)n2CCc1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C21H21N5O2/c1-25-18-13-16(20(27)24-14-19-22-10-11-23-19)7-8-17(18)26(21(25)28)12-9-15-5-3-2-4-6-15/h2-8,10-11,13H,9,12,14H2,1H3,(H,22,23)(H,24,27)
• InChIKey: RMRYDKHQSYJSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-3-methyl-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-3-methyl-2-oxo-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-3-methyl-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3687333
• LogD (pH = 7.4): 1.9770054
• Log P: 2.0020285
• 摩尔折射率: 106.4637 cm^3
• 极化性: 39.96053 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -4.19
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 6