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

• ChemBase编号: 512632
• 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)Cn1c(ncc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1ccnc1C
• InChI: InChI=1S/C16H16FN3O2/c1-10-15(9-20-7-6-18-11(20)2)19-16(22-10)13-5-4-12(21-3)8-14(13)17/h4-8H,9H2,1-3H3
• InChIKey: SJQJJGXRCUEHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(2-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): 1.152442
• LogD (pH = 7.4): 1.9327173
• Log P: 2.1587152
• 摩尔折射率: 90.0809 cm^3
• 极化性: 30.487732 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: 2.09
• LOG S: -3.18
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4