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

• ChemBase编号: 391694
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CCC)c1c(cc(cc1)OC)F
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C17H19FN4O2/c1-4-5-16-19-10-22(21-16)9-15-11(2)24-17(20-15)13-7-6-12(23-3)8-14(13)18/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: HKCQKIMBQJWALO-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-propyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1,2,4-triazole
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-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): 3.2681928
• LogD (pH = 7.4): 3.2683468
• Log P: 3.2683487
• 摩尔折射率: 109.7185 cm^3
• 极化性: 33.294277 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.9
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6