6-methyl-4-(4-oxo-4H-chromen-3-yl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 587871
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: c1(C2c3c(cc(N4C(=O)CCC4)c(c3)C)NC(=O)C2)c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Nc2cc(c(cc2C(C1)c1coc2c(c1=O)cccc2)C)N1CCCC1=O
• InChI: InChI=1S/C23H20N2O4/c1-13-9-16-15(17-12-29-20-6-3-2-5-14(20)23(17)28)10-21(26)24-18(16)11-19(13)25-8-4-7-22(25)27/h2-3,5-6,9,11-12,15H,4,7-8,10H2,1H3,(H,24,26)
• InChIKey: SFWVXKYRXQXBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-oxo-4H-chromen-3-yl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-(4-oxochromen-3-yl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methyl-4-(4-oxo-4H-chromen-3-yl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.824848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3580065
• LogD (pH = 7.4): 2.3580065
• Log P: 2.3580065
• 摩尔折射率: 109.2909 cm^3
• 极化性: 40.799755 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.87
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2