4-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 560167
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1CCN(Cc2c(=O)[nH]c3c(c2)cc(cc3)OCC)CC1)N
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O4S/c1-2-24-14-3-4-15-12(10-14)9-13(16(21)18-15)11-19-5-7-20(8-6-19)25(17,22)23/h3-4,9-10H,2,5-8,11H2,1H3,(H,18,21)(H2,17,22,23)
• InChIKey: TZNONFBVYWWNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.417299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8739102
• LogD (pH = 7.4): -0.28357714
• Log P: -0.26719677
• 摩尔折射率: 97.0466 cm^3
• 极化性: 37.39634 Å^3
• 极化表面积: 104.97 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: 0.18
• LOG S: -3.33
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 4