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

• ChemBase编号: 492827
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C(=O)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1cnc(n1)C(=O)C
• InChI: InChI=1S/C18H20N4O4/c1-10-15(24-4)7-6-13(16(10)25-5)18-20-14(12(3)26-18)8-22-9-19-17(21-22)11(2)23/h6-7,9H,8H2,1-5H3
• InChIKey: LGORHZMGMMYWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-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-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-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): 2.0136836
• LogD (pH = 7.4): 2.0136883
• Log P: 2.0136888
• 摩尔折射率: 117.2179 cm^3
• 极化性: 36.226597 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: 1.62
• LOG S: -3.18
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6