4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 364946
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(n(c(=O)[nH]n1)CCc1ccc(cc1)OC)c1nc(oc1)C
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]nc1c1coc(n1)C
• InChI: InChI=1S/C15H16N4O3/c1-10-16-13(9-22-10)14-17-18-15(20)19(14)8-7-11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,20)
• InChIKey: KJZTXMYUJSVFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-1,3-oxazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-1,3-oxazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.73097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8242375
• LogD (pH = 7.4): 1.8223919
• Log P: 1.8242615
• 摩尔折射率: 79.3417 cm^3
• 极化性: 29.94017 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 2.05
• LOG S: -3.14
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5