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

• ChemBase编号: 688996
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C(=O)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)Cn1cnc(n1)C(=O)C
• InChI: InChI=1S/C18H20N4O3/c1-10-7-16(24-5)11(2)6-14(10)18-20-15(13(4)25-18)8-22-9-19-17(21-22)12(3)23/h6-7,9H,8H2,1-5H3
• InChIKey: NJYZVRPJEWWBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-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-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.709572
• LogD (pH = 7.4): 2.7095792
• Log P: 2.7095797
• 摩尔折射率: 115.7959 cm^3
• 极化性: 35.442276 Å^3
• 极化表面积: 83.04 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.79
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5