N-[4-(3-fluoropyridin-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase编号: 744356
• 分子式: C16H16FN3O4S
• 平均质量: 365.3793432
• 单一同位素质量: 365.08455523
• SMILES: S(=O)(=O)(Nc1cc2c(NC(=O)CC2c2c(F)cncc2)cc1OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1ccncc1F
• InChI: InChI=1S/C16H16FN3O4S/c1-24-15-7-13-11(5-14(15)20-25(2,22)23)10(6-16(21)19-13)9-3-4-18-8-12(9)17/h3-5,7-8,10,20H,6H2,1-2H3,(H,19,21)
• InChIKey: IXRVZLZMNWHRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluoropyridin-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC传统名: N-[4-(3-fluoropyridin-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• 别名: N-[4-(3-fluoropyridin-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.8869123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07584716
• LogD (pH = 7.4): -0.028731126
• Log P: 0.07793935
• 摩尔折射率: 90.0354 cm^3
• 极化性: 34.475986 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.29
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 3