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

• ChemBase编号: 449220
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)N(CC)CC)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CC
• InChI: InChI=1S/C23H28N2O2/c1-4-25(5-2)21(26)15-16-23(17-18-11-7-6-8-12-18)19-13-9-10-14-20(19)24(3)22(23)27/h6-14H,4-5,15-17H2,1-3H3
• InChIKey: OGMCFHVQYJAQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-diethylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-diethylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-diethylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5364103
• LogD (pH = 7.4): 3.5364106
• Log P: 3.5364106
• 摩尔折射率: 108.4525 cm^3
• 极化性: 41.86043 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.9
• LOG S: -5.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7