2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 827229
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCN1CCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCN1CCCC1
• InChI: InChI=1S/C24H29N3O2/c1-26-21-12-6-5-11-20(21)24(23(26)29,17-19-9-3-2-4-10-19)18-22(28)25-13-16-27-14-7-8-15-27/h2-6,9-12H,7-8,13-18H2,1H3,(H,25,28)
• InChIKey: SBSATKFFYYNWPI-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-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.775271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34573662
• LogD (pH = 7.4): 1.3938156
• Log P: 2.578992
• 摩尔折射率: 115.0177 cm^3
• 极化性: 44.49621 Å^3
• 极化表面积: 52.65 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: 2.89
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7