N-{2-[5-(6-chloro-2-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 541921
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: c1(c2c(c(ccc2Cl)C)F)c(ncn1CCNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1c(Cl)ccc(c1F)C)c1ccccc1
• InChI: InChI=1S/C20H19ClFN3O/c1-13-8-9-16(21)17(18(13)22)20-19(15-6-4-3-5-7-15)24-12-25(20)11-10-23-14(2)26/h3-9,12H,10-11H2,1-2H3,(H,23,26)
• InChIKey: KGIMWSILKKJASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(6-chloro-2-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(6-chloro-2-fluoro-3-methylphenyl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(6-chloro-2-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.732417
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8623059
• LogD (pH = 7.4): 3.959361
• Log P: 3.960785
• 摩尔折射率: 101.1434 cm^3
• 极化性: 40.904297 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5