4-(4-methoxyphenyl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxobutanamide

• ChemBase编号: 755711
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)CCC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O4/c1-24-19-6-4-3-5-18(19)16(13-22(24)27)14-23-21(26)12-11-20(25)15-7-9-17(28-2)10-8-15/h3-10,16H,11-14H2,1-2H3,(H,23,26)
• InChIKey: CVZNXEZXQYAHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-methoxyphenyl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.908361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4423745
• LogD (pH = 7.4): 1.4423745
• Log P: 1.4423745
• 摩尔折射率: 105.977 cm^3
• 极化性: 40.7436 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7