4-{[2-(4-hydroxyphenyl)-1H-imidazol-1-yl]methyl}-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 319637
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: S(=O)(=O)(c1ccc(Cn2c(ncc2)c2ccc(cc2)O)cc1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)c1nccn1Cc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H19N3O3S/c1-20(2)25(23,24)17-9-3-14(4-10-17)13-21-12-11-19-18(21)15-5-7-16(22)8-6-15/h3-12,22H,13H2,1-2H3
• InChIKey: TUZGNLAELHNMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-hydroxyphenyl)-1H-imidazol-1-yl]methyl}-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[2-(4-hydroxyphenyl)imidazol-1-yl]methyl}-N,N-dimethylbenzenesulfonamide
• 别名: 4-{[2-(4-hydroxyphenyl)-1H-imidazol-1-yl]methyl}-N,N-dimethylbenzenesulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.5515735
• Log P: 2.5775127
• 摩尔折射率: 107.5559 cm^3
• 极化性: 38.31534 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.628849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9637526

Provided by Chembridge

• Log P: 2.04
• LOG S: -2.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1