4-{1-[2-(2-hydroxyethyl)phenyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 849953
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)NC)cc1)c1c(CCO)cccc1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C18H19N3O3S/c1-19-25(23,24)16-8-6-15(7-9-16)18-20-11-12-21(18)17-5-3-2-4-14(17)10-13-22/h2-9,11-12,19,22H,10,13H2,1H3
• InChIKey: QCOUQZLNVGARBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2-hydroxyethyl)phenyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1-[2-(2-hydroxyethyl)phenyl]imidazol-2-yl}-N-methylbenzenesulfonamide
• 别名: 4-{1-[2-(2-hydroxyethyl)phenyl]-1H-imidazol-2-yl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.03721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7411757
• LogD (pH = 7.4): 2.1029706
• Log P: 2.1121988
• 摩尔折射率: 117.7335 cm^3
• 极化性: 39.014187 Å^3
• 极化表面积: 84.22 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: 2
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5