2-(2-fluoro-5-methoxyphenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole

• ChemBase编号: 729492
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(nc(c(o1)C)Cn1cncc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cncc1)F
• InChI: InChI=1S/C15H14FN3O2/c1-10-14(8-19-6-5-17-9-19)18-15(21-10)12-7-11(20-2)3-4-13(12)16/h3-7,9H,8H2,1-2H3
• InChIKey: CQSNVVRRBXNPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-4-(imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• 别名: 2-(2-fluoro-5-methoxyphenyl)-4-(1H-imidazol-1-ylmethyl)-5-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): 1.5090786
• LogD (pH = 7.4): 1.9736766
• Log P: 2.0356505
• 摩尔折射率: 85.6402 cm^3
• 极化性: 28.732786 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: 1.93
• LOG S: -2.94
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4