2-{3-[1-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase编号: 435805
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: n1(c(ncc1)c1cc(OCC(=O)N)ccc1)c1c(cc(cc1)C)F
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nccn1c1ccc(cc1F)C
• InChI: InChI=1S/C18H16FN3O2/c1-12-5-6-16(15(19)9-12)22-8-7-21-18(22)13-3-2-4-14(10-13)24-11-17(20)23/h2-10H,11H2,1H3,(H2,20,23)
• InChIKey: BQEZTSTVGNVKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[1-(2-fluoro-4-methylphenyl)imidazol-2-yl]phenoxy}acetamide
• 别名: 2-{3-[1-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.13594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5426075
• LogD (pH = 7.4): 2.9216807
• Log P: 2.9306734
• 摩尔折射率: 108.7356 cm^3
• 极化性: 34.665085 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: 3.73
• LOG S: -4.76
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5