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

• ChemBase编号: 457581
• 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)CC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1cnc(n1)CC
• InChI: InChI=1S/C18H22N4O3/c1-6-16-19-10-22(21-16)9-14-12(3)25-18(20-14)13-7-8-15(23-4)11(2)17(13)24-5/h7-8,10H,6,9H2,1-5H3
• InChIKey: MPDVHEOLJICNBG-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-ethyl-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-ethyl-1,2,4-triazole
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-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): 3.0047026
• LogD (pH = 7.4): 3.0048597
• Log P: 3.0048616
• 摩尔折射率: 116.4055 cm^3
• 极化性: 36.0504 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: 2.54
• LOG S: -3.87
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6