4-(1-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-imidazol-2-yl)-3-methoxyphenol

• ChemBase编号: 423013
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S(=O)(=O)(Nc1cc(n2c(c3c(cc(cc3)O)OC)ncc2)ccc1)N(C)C
• Canonical SMILES: COc1cc(O)ccc1c1nccn1c1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H20N4O4S/c1-21(2)27(24,25)20-13-5-4-6-14(11-13)22-10-9-19-18(22)16-8-7-15(23)12-17(16)26-3/h4-12,20,23H,1-3H3
• InChIKey: NSQKVTHOKNDIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-imidazol-2-yl)-3-methoxyphenol
• IUPAC传统名: 4-(1-{3-[(dimethylsulfamoyl)amino]phenyl}imidazol-2-yl)-3-methoxyphenol
• 别名: N'-{3-[2-(4-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.204736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3604199
• LogD (pH = 7.4): 1.6513709
• Log P: 1.6643809
• 摩尔折射率: 122.8034 cm^3
• 极化性: 41.3159 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.39
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4