3-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 821175
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NC1CC(=O)Nc2c1cccc2)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)C(=O)NC1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C23H25N3O3/c1-3-14(2)21(26-13-15-8-4-5-9-16(15)23(26)29)22(28)25-19-12-20(27)24-18-11-7-6-10-17(18)19/h4-11,14,19,21H,3,12-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: ASKHCGHOZZQOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: 3-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-(1-oxo-3H-isoindol-2-yl)pentanamide
• 别名: 3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.103134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7783027
• LogD (pH = 7.4): 2.778302
• Log P: 2.7783027
• 摩尔折射率: 111.6645 cm^3
• 极化性: 42.111973 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.41
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4