3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide

• ChemBase编号: 715886
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)N(CCN(C)C)C)Cc1ccccc1
• Canonical SMILES: CN(CCN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C)C
• InChI: InChI=1S/C24H31N3O2/c1-25(2)16-17-26(3)22(28)14-15-24(18-19-10-6-5-7-11-19)20-12-8-9-13-21(20)27(4)23(24)29/h5-13H,14-18H2,1-4H3
• InChIKey: KLRPMNWRTDWZSJ-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-[2-(dimethylamino)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.013633772
• LogD (pH = 7.4): 1.7416064
• Log P: 2.841439
• 摩尔折射率: 116.9744 cm^3
• 极化性: 45.229336 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8