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

• ChemBase编号: 593568
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1CCN(Cc2c(=O)n(c3c(c2)cccc3)C)CC1)N(C)C
• Canonical SMILES: Cn1c(=O)c(CN2CCN(CC2)S(=O)(=O)N(C)C)cc2c1cccc2
• InChI: InChI=1S/C17H24N4O3S/c1-18(2)25(23,24)21-10-8-20(9-11-21)13-15-12-14-6-4-5-7-16(14)19(3)17(15)22/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: WZRQDWRYYHHXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8586134
• LogD (pH = 7.4): -0.17656364
• Log P: -0.15491526
• 摩尔折射率: 98.7441 cm^3
• 极化性: 38.53062 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.35
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 2