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

• ChemBase编号: 485666
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(CO)(C)C)Cc1ccccc1
• Canonical SMILES: OCC(CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-22(2,16-26)15-24-20(27)14-23(13-17-9-5-4-6-10-17)18-11-7-8-12-19(18)25(3)21(23)28/h4-12,26H,13-16H2,1-3H3,(H,24,27)
• InChIKey: ODDADJOEWKORFP-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-(3-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.00285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4960825
• LogD (pH = 7.4): 2.4960828
• Log P: 2.4960828
• 摩尔折射率: 109.3746 cm^3
• 极化性: 42.4695 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7