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

• ChemBase编号: 606269
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: n1c(c(n(c1)CCNC(=O)C)c1cc(cc(c1)Cl)F)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1cc(F)cc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C19H17ClFN3O/c1-13(25)22-7-8-24-12-23-18(14-5-3-2-4-6-14)19(24)15-9-16(20)11-17(21)10-15/h2-6,9-12H,7-8H2,1H3,(H,22,25)
• InChIKey: NVHAGDYZQMGFMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2305794
• LogD (pH = 7.4): 3.443608
• Log P: 3.4473634
• 摩尔折射率: 96.1022 cm^3
• 极化性: 39.124676 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5