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

• ChemBase编号: 854834
• 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)NCC1(CO)CCC1)Cc1ccccc1
• Canonical SMILES: OCC1(CCC1)CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-26-20-11-6-5-10-19(20)24(22(26)29,14-18-8-3-2-4-9-18)15-21(28)25-16-23(17-27)12-7-13-23/h2-6,8-11,27H,7,12-17H2,1H3,(H,25,28)
• InChIKey: UPPVCFSTYRUISF-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)cyclobutyl]methyl}acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.980867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4769254
• LogD (pH = 7.4): 2.4769254
• Log P: 2.4769254
• 摩尔折射率: 112.1734 cm^3
• 极化性: 43.58217 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.57
• LOG S: -4.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7