N-{[5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 627741
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(N(Cc1oc(C2c3c(NC(=O)C2)cc(c(c3)C)O)cc1)C)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc(o1)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H20N2O5S/c1-10-6-12-13(7-17(21)18-14(12)8-15(10)20)16-5-4-11(24-16)9-19(2)25(3,22)23/h4-6,8,13,20H,7,9H2,1-3H3,(H,18,21)
• InChIKey: OLNDUWMTLKFTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-(7-hydroxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.53386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.712882
• LogD (pH = 7.4): 0.709761
• Log P: 0.7129219
• 摩尔折射率: 94.6119 cm^3
• 极化性: 36.05731 Å^3
• 极化表面积: 99.85 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: 0.55
• LOG S: -2.32
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3