1-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 521053
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C(=O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cnc(n1)C(=O)C)OC
• InChI: InChI=1S/C17H18N4O4/c1-10(22)16-18-9-21(20-16)8-14-11(2)25-17(19-14)13-7-12(23-3)5-6-15(13)24-4/h5-7,9H,8H2,1-4H3
• InChIKey: NPDGDBRVFBKPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5138773
• LogD (pH = 7.4): 1.5138814
• Log P: 1.5138818
• 摩尔折射率: 112.1767 cm^3
• 极化性: 34.469017 Å^3
• 极化表面积: 92.27 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: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6