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

• ChemBase编号: 513038
• 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)(CC(=O)N(CCCO)C)Cc1ccccc1
• Canonical SMILES: OCCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H26N2O3/c1-23(13-8-14-25)20(26)16-22(15-17-9-4-3-5-10-17)18-11-6-7-12-19(18)24(2)21(22)27/h3-7,9-12,25H,8,13-16H2,1-2H3
• InChIKey: FUIXNAALWTZKBM-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-(3-hydroxypropyl)-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxypropyl)-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.93254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7480836
• LogD (pH = 7.4): 1.7480836
• Log P: 1.7480836
• 摩尔折射率: 105.512 cm^3
• 极化性: 40.627346 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: 2.17
• LOG S: -3.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7