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

• ChemBase编号: 423378
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)COC)c1c(cc(cc1)OC)F
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C16H17FN4O3/c1-10-14(7-21-9-18-15(20-21)8-22-2)19-16(24-10)12-5-4-11(23-3)6-13(12)17/h4-6,9H,7-8H2,1-3H3
• InChIKey: QBMLYPVFUBFIAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9695438
• LogD (pH = 7.4): 1.9695694
• Log P: 1.9695698
• 摩尔折射率: 106.944 cm^3
• 极化性: 32.270435 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.87
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6