2-[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 333307
• 分子式: C18H15ClFN3O2
• 平均质量: 359.7820032
• 单一同位素质量: 359.08368264
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(c(c1)Cl)OC)F)CC(=O)N
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1n(cnc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C18H15ClFN3O2/c1-25-18-13(19)7-12(8-14(18)20)17-16(11-5-3-2-4-6-11)22-10-23(17)9-15(21)24/h2-8,10H,9H2,1H3,(H2,21,24)
• InChIKey: QVMYXOZYNXQBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenylimidazol-1-yl]acetamide
• 别名: 2-[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.450413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7287655
• LogD (pH = 7.4): 2.935269
• Log P: 2.9388702
• 摩尔折射率: 93.0786 cm^3
• 极化性: 37.976173 Å^3
• 极化表面积: 70.14 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5