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

• ChemBase编号: 584343
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCCC)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H26N2O2/c1-3-4-14-23-20(25)16-22(15-17-10-6-5-7-11-17)18-12-8-9-13-19(18)24(2)21(22)26/h5-13H,3-4,14-16H2,1-2H3,(H,23,25)
• InChIKey: ZMKFQPYRYSJOIT-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-butylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-butylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-butylacetamide

理论计算性质

JChem

• Acid pKa: 15.837343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4784489
• LogD (pH = 7.4): 3.4784489
• Log P: 3.4784489
• 摩尔折射率: 103.3312 cm^3
• 极化性: 40.016132 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7