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

• ChemBase编号: 711584
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cn2c(=O)ccc3c2cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-18(2)26(24,25)20-11-9-19(10-12-20)17(23)13-21-15-6-4-3-5-14(15)7-8-16(21)22/h3-8H,9-13H2,1-2H3
• InChIKey: NZFWMNIJQHUFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2461405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86004966
• LogD (pH = 7.4): -0.86004835
• Log P: -0.8600483
• 摩尔折射率: 98.5857 cm^3
• 极化性: 38.256493 Å^3
• 极化表面积: 81.24 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: -0.67
• LOG S: -2.7
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2