2-[5-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 609113
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: S(=O)(=O)(CCn1c(c(nc1)c1ccccc1)c1cc(O)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1cnc(c1c1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C18H19N3O3S/c1-19-25(23,24)11-10-21-13-20-17(14-6-3-2-4-7-14)18(21)15-8-5-9-16(22)12-15/h2-9,12-13,19,22H,10-11H2,1H3
• InChIKey: YOLSPGWOXPGUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[5-(3-hydroxyphenyl)-4-phenylimidazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[5-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.668916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8135476
• LogD (pH = 7.4): 2.0378745
• Log P: 2.0442796
• 摩尔折射率: 96.7867 cm^3
• 极化性: 40.48193 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: 2.38
• LOG S: -3.26
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5