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

• ChemBase编号: 847325
• 分子式: C19H16N2O5S
• 平均质量: 384.40574
• 单一同位素质量: 384.07799262
• SMILES: c1(c(=O)c2c(oc1)cccc2)C1c2c(NC(=O)C1)cc(NS(=O)(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1coc2c(c1=O)cccc2)NS(=O)(=O)C
• InChI: InChI=1S/C19H16N2O5S/c1-27(24,25)21-11-6-7-12-14(9-18(22)20-16(12)8-11)15-10-26-17-5-3-2-4-13(17)19(15)23/h2-8,10,14,21H,9H2,1H3,(H,20,22)
• InChIKey: CFXKSJCTNUGOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.466912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88890344
• LogD (pH = 7.4): 0.8856623
• Log P: 0.8889449
• 摩尔折射率: 100.0587 cm^3
• 极化性: 38.389297 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.77
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 2