1-(4-fluorophenyl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 681979
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c2c(c(on2)C)COC)n(nc(n1)CC(C)C)c1ccc(cc1)F
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C18H21FN4O2/c1-11(2)9-16-20-18(17-15(10-24-4)12(3)25-22-17)23(21-16)14-7-5-13(19)6-8-14/h5-8,11H,9-10H2,1-4H3
• InChIKey: VYTPJHRDDFLWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-isobutyl-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-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): 4.2310767
• LogD (pH = 7.4): 4.231078
• Log P: 4.231078
• 摩尔折射率: 105.0995 cm^3
• 极化性: 35.882973 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: 3.69
• LOG S: -4.87
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6