2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 340398
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCO)C)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H24N2O3/c1-22(12-13-24)19(25)15-21(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)23(2)20(21)26/h3-11,24H,12-15H2,1-2H3
• InChIKey: IBTPJKAGFNFLNH-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-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.57485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6881238
• LogD (pH = 7.4): 1.6881238
• Log P: 1.6881238
• 摩尔折射率: 100.6466 cm^3
• 极化性: 38.78561 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6