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

• ChemBase编号: 696769
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC(C)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-22(2,3)16-24-20(26)15-23(14-17-10-6-5-7-11-17)18-12-8-9-13-19(18)25(4)21(23)27/h5-13H,14-16H2,1-4H3,(H,24,26)
• InChIKey: XZRXRKJLOARNOF-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-(2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2,2-dimethylpropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.8537855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7768538
• LogD (pH = 7.4): 3.7768538
• Log P: 3.7768538
• 摩尔折射率: 107.5999 cm^3
• 极化性: 41.860363 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6