3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(pyridin-3-yl)propanamide

• ChemBase编号: 354564
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)Nc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H23N3O2/c1-27-21-12-6-5-11-20(21)24(23(27)29,16-18-8-3-2-4-9-18)14-13-22(28)26-19-10-7-15-25-17-19/h2-12,15,17H,13-14,16H2,1H3,(H,26,28)
• InChIKey: NCDXLWJGQZFTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(pyridin-3-yl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.715796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3703916
• LogD (pH = 7.4): 3.3986373
• Log P: 3.3990145
• 摩尔折射率: 113.4601 cm^3
• 极化性: 43.17438 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.84
• LOG S: -5.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6