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

• ChemBase编号: 685031
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CCC)c1c(Cl)cccc1
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O/c1-3-6-15-18-10-21(20-15)9-14-11(2)22-16(19-14)12-7-4-5-8-13(12)17/h4-5,7-8,10H,3,6,9H2,1-2H3
• InChIKey: KHQIHELYPPDODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8814938
• LogD (pH = 7.4): 3.8816483
• Log P: 3.8816502
• 摩尔折射率: 107.8437 cm^3
• 极化性: 32.966866 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.07
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5