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

• ChemBase编号: 864690
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)N(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H24N2O2/c1-22(2)19(24)13-14-21(15-16-9-5-4-6-10-16)17-11-7-8-12-18(17)23(3)20(21)25/h4-12H,13-15H2,1-3H3
• InChIKey: KRATWRNKQDUDPR-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-dimethylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-dimethylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8227944
• LogD (pH = 7.4): 2.8227944
• Log P: 2.8227944
• 摩尔折射率: 98.9553 cm^3
• 极化性: 38.172222 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: 2.83
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5