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

• ChemBase编号: 594319
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC1(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCC1(CC1)NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O2/c1-3-22(13-14-22)24-20(26)16-23(15-17-9-5-4-6-10-17)18-11-7-8-12-19(18)25(2)21(23)27/h4-12H,3,13-16H2,1-2H3,(H,24,26)
• InChIKey: GBLDEBINTVUODG-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-ethylcyclopropyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-ethylcyclopropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-ethylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.556277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4232132
• LogD (pH = 7.4): 3.4232135
• Log P: 3.4232135
• 摩尔折射率: 105.831 cm^3
• 极化性: 41.127182 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6