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

• ChemBase编号: 832401
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)Nc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Nc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c1-26-20-12-6-5-11-19(20)23(22(26)28,14-17-8-3-2-4-9-17)15-21(27)25-18-10-7-13-24-16-18/h2-13,16H,14-15H2,1H3,(H,25,27)
• InChIKey: SIKIMACGFJXQRY-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-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(pyridin-3-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.668956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9258428
• LogD (pH = 7.4): 2.9540687
• Log P: 2.9544458
• 摩尔折射率: 108.8591 cm^3
• 极化性: 41.330746 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: 3.58
• LOG S: -4.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5