N-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 767857
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1C(=O)C(c2c1c(ccc2)C)NC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)NC1C(=O)Nc2c1cccc2C)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H19N3O3/c1-11-6-8-13(9-7-11)20-15(23)10-16(24)21-18-14-5-3-4-12(2)17(14)22-19(18)25/h3-9,18H,10H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: CDAYGGFRKDMKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-(7-methyl-2-oxo-1,3-dihydroindol-3-yl)-N'-(4-methylphenyl)propanediamide
• 别名: N-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 11.916868
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4222295
• LogD (pH = 7.4): 2.4222178
• Log P: 2.4222298
• 摩尔折射率: 96.7282 cm^3
• 极化性: 35.536263 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.47
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4