N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 417933
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O5S/c1-3-19(11-6-7-25(22,23)10-11)17(21)14-9-18-15-5-4-12(24-2)8-13(15)16(14)20/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,18,20)
• InChIKey: UHIOSJNVUXIIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-6-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7613964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15452445
• LogD (pH = 7.4): 0.009207384
• Log P: 0.15680286
• 摩尔折射率: 94.4714 cm^3
• 极化性: 36.20816 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 4