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

• ChemBase编号: 733768
• 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)NCC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H26N2O2/c1-16(2)15-23-20(25)14-22(13-17-9-5-4-6-10-17)18-11-7-8-12-19(18)24(3)21(22)26/h4-12,16H,13-15H2,1-3H3,(H,23,25)
• InChIKey: VICTYLXOLACYMO-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-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-methylpropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 15.827459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3988528
• LogD (pH = 7.4): 3.398853
• Log P: 3.398853
• 摩尔折射率: 103.2018 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6