3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 375474
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCc1ncn(n1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C16H17FN4O2/c1-4-15-18-9-21(20-15)8-14-10(2)23-16(19-14)12-7-11(22-3)5-6-13(12)17/h5-7,9H,4,8H2,1-3H3
• InChIKey: OFFXZIMAJIRQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8479507
• LogD (pH = 7.4): 2.8481076
• Log P: 2.8481095
• 摩尔折射率: 105.1175 cm^3
• 极化性: 31.465939 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5