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

• ChemBase编号: 411414
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(CO)(C)C)Cc1ccccc1
• Canonical SMILES: OCC(CNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C24H30N2O3/c1-23(2,17-27)16-25-21(28)13-14-24(15-18-9-5-4-6-10-18)19-11-7-8-12-20(19)26(3)22(24)29/h4-12,27H,13-17H2,1-3H3,(H,25,28)
• InChIKey: AVXPPQBWMCJJIL-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-(3-hydroxy-2,2-dimethylpropyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.012605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9406512
• LogD (pH = 7.4): 2.9406514
• Log P: 2.9406514
• 摩尔折射率: 113.9756 cm^3
• 极化性: 44.31209 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8