N-[6-fluoro-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

• ChemBase编号: 721334
• 分子式: C22H19FN2O4
• 平均质量: 394.3956632
• 单一同位素质量: 394.13288532
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C(C)C)c(c3)F)c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Nc2cc(NC(=O)C(C)C)c(cc2C(C1)c1coc2c(c1=O)cccc2)F
• InChI: InChI=1S/C22H19FN2O4/c1-11(2)22(28)25-18-9-17-14(7-16(18)23)13(8-20(26)24-17)15-10-29-19-6-4-3-5-12(19)21(15)27/h3-7,9-11,13H,8H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: SKKYHMGXXWNXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-fluoro-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide
• IUPAC传统名: N-[6-fluoro-2-oxo-4-(4-oxochromen-3-yl)-3,4-dihydro-1H-quinolin-7-yl]-2-methylpropanamide
• 别名: N-[6-fluoro-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.746144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.13974
• LogD (pH = 7.4): 3.1397216
• Log P: 3.1397402
• 摩尔折射率: 107.6563 cm^3
• 极化性: 39.462135 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.64
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3