2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

• ChemBase编号: 433508
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CC1(CC1)CO)C)Cc1ccccc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C24H28N2O3/c1-25(16-23(17-27)12-13-23)21(28)15-24(14-18-8-4-3-5-9-18)19-10-6-7-11-20(19)26(2)22(24)29/h3-11,27H,12-17H2,1-2H3
• InChIKey: XLUGYQJIBDYPIU-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-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.070477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2560325
• LogD (pH = 7.4): 2.256033
• Log P: 2.256033
• 摩尔折射率: 112.4691 cm^3
• 极化性: 43.58217 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: 2.31
• LOG S: -4.03
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7