4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 484166
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(N1CCN(Cc2c(=O)[nH]c3c(c2)ccc(c3)OC)CC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O4S/c1-19(2)26(23,24)21-8-6-20(7-9-21)12-14-10-13-4-5-15(25-3)11-16(13)18-17(14)22/h4-5,10-11H,6-9,12H2,1-3H3,(H,18,22)
• InChIKey: JULQGZHULUBICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.197283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77047473
• LogD (pH = 7.4): -0.19237135
• Log P: -0.1766526
• 摩尔折射率: 102.0914 cm^3
• 极化性: 39.23027 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.22
• LOG S: -3.47
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 3