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

• ChemBase编号: 722632
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)COC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C18H22N4O4/c1-11-15(24-4)7-6-13(17(11)25-5)18-20-14(12(2)26-18)8-22-10-19-16(21-22)9-23-3/h6-7,10H,8-9H2,1-5H3
• InChIKey: USIAAMHLLWNDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1,2,4-triazole
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1262953
• LogD (pH = 7.4): 2.1263216
• Log P: 2.1263218
• 摩尔折射率: 118.232 cm^3
• 极化性: 36.841755 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 7