3-cyclopropaneamido-4-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide

• ChemBase编号: 828841
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H20N4O3/c1-11-2-4-14(9-16(11)22-19(26)13-5-6-13)18(25)21-10-12-3-7-15-17(8-12)24-20(27)23-15/h2-4,7-9,13H,5-6,10H2,1H3,(H,21,25)(H,22,26)(H2,23,24,27)
• InChIKey: YETWJUWGPDNDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.668447
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.4751267
• LogD (pH = 7.4): 2.4751246
• Log P: 2.4751267
• 摩尔折射率: 105.8859 cm^3
• 极化性: 37.646465 Å^3
• 极化表面积: 99.33 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: 3
• 质子供体: 4
• Log P: 1.33
• LOG S: -5.3
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 5