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

• ChemBase编号: 701604
• 分子式: C15H13ClN4O2
• 平均质量: 316.74232
• 单一同位素质量: 316.07270336
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C(=O)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1cnc(n1)C(=O)C)c1ccccc1Cl
• InChI: InChI=1S/C15H13ClN4O2/c1-9(21)14-17-8-20(19-14)7-13-10(2)22-15(18-13)11-5-3-4-6-12(11)16/h3-6,8H,7H2,1-2H3
• InChIKey: SWQONVXJNZMHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-chlorophenyl)-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-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(2-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.470233
• LogD (pH = 7.4): 2.4702377
• Log P: 2.4702382
• 摩尔折射率: 104.0551 cm^3
• 极化性: 31.309895 Å^3
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.84
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4