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

• ChemBase编号: 387984
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CCC)c1c(OCC)cccc1
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C18H22N4O2/c1-4-8-17-19-12-22(21-17)11-15-13(3)24-18(20-15)14-9-6-7-10-16(14)23-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3
• InChIKey: DVWXTKHJIORLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1,2,4-triazole
• 别名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-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): 3.4710062
• LogD (pH = 7.4): 3.4711602
• Log P: 3.471162
• 摩尔折射率: 114.2507 cm^3
• 极化性: 35.436924 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.22
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7