N-[4-(5-ethylfuran-2-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase编号: 622431
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(Nc1cc2c(NC(=O)CC2c2oc(cc2)CC)cc1OC)C
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1cc(NS(=O)(=O)C)c(c2)OC
• InChI: InChI=1S/C17H20N2O5S/c1-4-10-5-6-15(24-10)12-8-17(20)18-13-9-16(23-2)14(7-11(12)13)19-25(3,21)22/h5-7,9,12,19H,4,8H2,1-3H3,(H,18,20)
• InChIKey: VTDLSNNCGASSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-ethylfuran-2-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC传统名: N-[4-(5-ethylfuran-2-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• 别名: N-[4-(5-ethyl-2-furyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.881268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85569084
• LogD (pH = 7.4): 0.7494323
• Log P: 0.85728645
• 摩尔折射率: 94.1175 cm^3
• 极化性: 36.123096 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.55
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4