2-{5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

• ChemBase编号: 859928
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N)c1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1c1n(cnc1c1ccccc1)CC(=O)N)OC
• InChI: InChI=1S/C20H21N3O3S/c1-25-15-10-17(27-3)16(26-2)9-14(15)20-19(13-7-5-4-6-8-13)22-12-23(20)11-18(21)24/h4-10,12H,11H2,1-3H3,(H2,21,24)
• InChIKey: ARKOTHCTFBISBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-4-phenylimidazol-1-yl}acetamide
• 别名: 2-{5-[2,5-dimethoxy-4-(methylthio)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.685373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5233574
• LogD (pH = 7.4): 2.6605296
• Log P: 2.6626694
• 摩尔折射率: 107.2795 cm^3
• 极化性: 43.875187 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.92
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7