N,N-dimethyl-2-[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide

• ChemBase编号: 353196
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: S(=O)(=O)(CCn1c(c2c3c(nccc3)c(cc2)C)ncc1)N(C)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1nccn1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-13-6-7-15(14-5-4-8-18-16(13)14)17-19-9-10-21(17)11-12-24(22,23)20(2)3/h4-10H,11-12H2,1-3H3
• InChIKey: YOIIREXIJOUHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-[2-(8-methylquinolin-5-yl)imidazol-1-yl]ethanesulfonamide
• 别名: N,N-dimethyl-2-[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]ethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1034247
• LogD (pH = 7.4): 1.6494333
• Log P: 1.667065
• 摩尔折射率: 103.9887 cm^3
• 极化性: 38.463894 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.2
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4