2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(6-methylpyridin-3-yl)acetamide

• ChemBase编号: 855548
• 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)(CC(=O)Nc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C24H23N3O2/c1-17-12-13-19(16-25-17)26-22(28)15-24(14-18-8-4-3-5-9-18)20-10-6-7-11-21(20)27(2)23(24)29/h3-13,16H,14-15H2,1-2H3,(H,26,28)
• InChIKey: LHLWHOWTVBPXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(6-methylpyridin-3-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(6-methylpyridin-3-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(6-methylpyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.945611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.971135
• LogD (pH = 7.4): 3.0841472
• Log P: 3.085816
• 摩尔折射率: 113.4506 cm^3
• 极化性: 43.096626 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 4.04
• LOG S: -5.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5