5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 834318
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(noc1C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1noc(c1c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C20H17ClN4O/c1-13-18(19(25-26-13)15-9-5-6-10-16(15)21)20-22-17(23-24-20)12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23,24)
• InChIKey: PDCASDYTYGNDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.619432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.654916
• LogD (pH = 7.4): 5.6305494
• Log P: 5.6552563
• 摩尔折射率: 114.1291 cm^3
• 极化性: 40.24249 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.28
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5