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

• ChemBase编号: 716367
• 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)NC(COC)(C)C)Cc1ccccc1
• Canonical SMILES: COCC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-22(2,16-28-4)24-20(26)15-23(14-17-10-6-5-7-11-17)18-12-8-9-13-19(18)25(3)21(23)27/h5-13H,14-16H2,1-4H3,(H,24,26)
• InChIKey: GKFZRWRBNUWIHU-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-(1-methoxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-methoxy-2-methylpropan-2-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.477345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.804726
• LogD (pH = 7.4): 2.8047261
• Log P: 2.8047261
• 摩尔折射率: 109.5581 cm^3
• 极化性: 42.542538 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.12
• LOG S: -4.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7