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

• ChemBase编号: 703716
• 分子式: C15H15ClN4O2
• 平均质量: 318.7582
• 单一同位素质量: 318.08835342
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)COC)c1c(Cl)cccc1
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O2/c1-10-13(7-20-9-17-14(19-20)8-21-2)18-15(22-10)11-5-3-4-6-12(11)16/h3-6,9H,7-8H2,1-2H3
• InChIKey: SAYOMRFHRVASPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1,2,4-triazole
• 别名: 1-{[2-(2-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5828447
• LogD (pH = 7.4): 2.582871
• Log P: 2.5828714
• 摩尔折射率: 105.0692 cm^3
• 极化性: 31.924046 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: 1.78
• LOG S: -3.04
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5