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

• ChemBase编号: 507858
• 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)N(C(C)C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C(C)C
• InChI: InChI=1S/C22H26N2O2/c1-16(2)23(3)20(25)15-22(14-17-10-6-5-7-11-17)18-12-8-9-13-19(18)24(4)21(22)26/h5-13,16H,14-15H2,1-4H3
• InChIKey: KACVLBMWRBIAAL-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-isopropyl-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1516087
• LogD (pH = 7.4): 3.151609
• Log P: 3.151609
• 摩尔折射率: 103.5217 cm^3
• 极化性: 40.016132 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5