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

• ChemBase编号: 666471
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)N(CCO)C)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H26N2O3/c1-23(14-15-25)20(26)12-13-22(16-17-8-4-3-5-9-17)18-10-6-7-11-19(18)24(2)21(22)27/h3-11,25H,12-16H2,1-2H3
• InChIKey: JJDRTCFSGAQZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-hydroxyethyl)-N-methylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.574851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1326923
• LogD (pH = 7.4): 2.1326926
• Log P: 2.1326926
• 摩尔折射率: 105.2476 cm^3
• 极化性: 40.627415 Å^3
• 极化表面积: 60.85 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: 2.52
• LOG S: -4.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7