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

• ChemBase编号: 725585
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC(C)(C)C
• InChI: InChI=1S/C24H30N2O2/c1-23(2,3)17-25-21(27)14-15-24(16-18-10-6-5-7-11-18)19-12-8-9-13-20(19)26(4)22(24)28/h5-13H,14-17H2,1-4H3,(H,25,27)
• InChIKey: RJSZOGKVBDTBFV-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-(2,2-dimethylpropyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2,2-dimethylpropyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2-dimethylpropyl)propanamide

理论计算性质

JChem

• 极化性: 43.704884 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.909665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.221422
• LogD (pH = 7.4): 4.2214227
• Log P: 4.2214227
• 摩尔折射率: 112.2009 cm^3

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.62