2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 346626
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cnc(c1)C)F
• InChI: InChI=1S/C16H16FN3O2/c1-10-7-20(9-18-10)8-15-11(2)22-16(19-15)13-6-12(21-3)4-5-14(13)17/h4-7,9H,8H2,1-3H3
• InChIKey: QXKOIMOWWQXSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(4-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3578149
• LogD (pH = 7.4): 2.109278
• Log P: 2.1670206
• 摩尔折射率: 90.2317 cm^3
• 极化性: 30.492155 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.44
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4