N-methyl-4-[1-(quinolin-8-yl)-1H-imidazol-2-yl]benzene-1-sulfonamide

• ChemBase编号: 783197
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)NC)cc1)c1c2ncccc2ccc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1c1cccc2c1nccc2
• InChI: InChI=1S/C19H16N4O2S/c1-20-26(24,25)16-9-7-15(8-10-16)19-22-12-13-23(19)17-6-2-4-14-5-3-11-21-18(14)17/h2-13,20H,1H3
• InChIKey: BGYSSGYMWSHATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[1-(quinolin-8-yl)-1H-imidazol-2-yl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-[1-(quinolin-8-yl)imidazol-2-yl]benzenesulfonamide
• 别名: N-methyl-4-(1-quinolin-8-yl-1H-imidazol-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.036582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3800607
• LogD (pH = 7.4): 2.7395148
• Log P: 2.748542
• 摩尔折射率: 120.0839 cm^3
• 极化性: 41.435997 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.84
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3