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

• ChemBase编号: 859637
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)COC)c1cc(c(cc1C)OC)C
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C18H22N4O3/c1-11-7-16(24-5)12(2)6-14(11)18-20-15(13(3)25-18)8-22-10-19-17(21-22)9-23-4/h6-7,10H,8-9H2,1-5H3
• InChIKey: AJXLTJKUJGQPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1,2,4-triazole
• 别名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-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): 2.8221838
• LogD (pH = 7.4): 2.8222125
• Log P: 2.822213
• 摩尔折射率: 116.81 cm^3
• 极化性: 36.059864 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: 2.7
• LOG S: -4.0
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6