N,N-dimethyl-2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethane-1-sulfonamide

• ChemBase编号: 314946
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c1(c2n(CCS(=O)(=O)N(C)C)ccn2)sc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)c1nccn1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N4O2S2/c1-13-6-4-5-7-14(13)17-19-12-15(24-17)16-18-8-9-21(16)10-11-25(22,23)20(2)3/h4-9,12H,10-11H2,1-3H3
• InChIKey: JBSCRJIIODVICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]imidazol-1-yl}ethanesulfonamide
• 别名: N,N-dimethyl-2-{2-[2-(2-methylphenyl)-1,3-thiazol-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): 2.008106
• LogD (pH = 7.4): 2.1867115
• Log P: 2.1896794
• 摩尔折射率: 120.1615 cm^3
• 极化性: 39.922054 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5