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

• ChemBase编号: 670512
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(C1CC1)C1CC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC(C1CC1)C1CC1
• InChI: InChI=1S/C25H28N2O2/c1-27-21-10-6-5-9-20(21)25(24(27)29,15-17-7-3-2-4-8-17)16-22(28)26-23(18-11-12-18)19-13-14-19/h2-10,18-19,23H,11-16H2,1H3,(H,26,28)
• InChIKey: QYJVZSJIFHXCCD-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-(dicyclopropylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(dicyclopropylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(dicyclopropylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.636693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7754712
• LogD (pH = 7.4): 3.7754714
• Log P: 3.7754714
• 摩尔折射率: 113.0118 cm^3
• 极化性: 44.082214 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7