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

• ChemBase编号: 653876
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(CC)CC)Cc1ccccc1
• Canonical SMILES: CCC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CC
• InChI: InChI=1S/C23H28N2O2/c1-4-18(5-2)24-21(26)16-23(15-17-11-7-6-8-12-17)19-13-9-10-14-20(19)25(3)22(23)27/h6-14,18H,4-5,15-16H2,1-3H3,(H,24,26)
• InChIKey: UZVZDJVLDLZBSX-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-(pentan-3-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(pentan-3-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-ethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.753538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9729774
• LogD (pH = 7.4): 3.9729776
• Log P: 3.9729776
• 摩尔折射率: 107.673 cm^3
• 极化性: 41.860363 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: 4.21
• LOG S: -5.45
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7