2-(4-{1-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide

• ChemBase编号: 568584
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: n1(c(ncc1)c1ccc(OCC(=O)N)cc1)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1nccn1Cc1ccc(cc1)F
• InChI: InChI=1S/C18H16FN3O2/c19-15-5-1-13(2-6-15)11-22-10-9-21-18(22)14-3-7-16(8-4-14)24-12-17(20)23/h1-10H,11-12H2,(H2,20,23)
• InChIKey: MDDQJKCZGVGYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{1-[(4-fluorophenyl)methyl]imidazol-2-yl}phenoxy)acetamide
• 别名: 2-{4-[1-(4-fluorobenzyl)-1H-imidazol-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.208508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.873504
• LogD (pH = 7.4): 2.461024
• Log P: 2.4837666
• 摩尔折射率: 98.2101 cm^3
• 极化性: 33.98293 Å^3
• 极化表面积: 70.14 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.38
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 6