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

• ChemBase编号: 496111
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(cc(cc1)OC)F
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C17H18FN3O2/c1-4-16-19-7-8-21(16)10-15-11(2)23-17(20-15)13-6-5-12(22-3)9-14(13)18/h5-9H,4,10H2,1-3H3
• InChIKey: QDAKCVKTUMAJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(2-ethylimidazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-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): 1.8731104
• LogD (pH = 7.4): 2.6775098
• Log P: 2.859251
• 摩尔折射率: 94.7078 cm^3
• 极化性: 32.321404 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5