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

• ChemBase编号: 690217
• 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)(CCC(=O)NC(CO)(C)C)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-22(2,16-26)24-20(27)13-14-23(15-17-9-5-4-6-10-17)18-11-7-8-12-19(18)25(3)21(23)28/h4-12,26H,13-16H2,1-3H3,(H,24,27)
• InChIKey: HTLUWQCGUUVLON-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-(1-hydroxy-2-methylpropan-2-yl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxy-1,1-dimethylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.70319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.606168
• LogD (pH = 7.4): 2.606168
• Log P: 2.6061683
• 摩尔折射率: 109.4079 cm^3
• 极化性: 42.46957 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: 2.65
• LOG S: -4.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7