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

• ChemBase编号: 692124
• 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(CC)CC)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CC
• InChI: InChI=1S/C22H26N2O2/c1-4-24(5-2)20(25)16-22(15-17-11-7-6-8-12-17)18-13-9-10-14-19(18)23(3)21(22)26/h6-14H,4-5,15-16H2,1-3H3
• InChIKey: QTPUDMQGUAGCQL-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,N-diethylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-diethylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0918417
• LogD (pH = 7.4): 3.0918417
• Log P: 3.0918417
• 摩尔折射率: 103.8515 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6