2-({[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 559137
• 分子式: C16H18ClN5O2S
• 平均质量: 379.86442
• 单一同位素质量: 379.08697352
• SMILES: n1(nc(nc1CSc1oc(nn1)C)C(C)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CSc1nnc(o1)C)C(C)C)Cl
• InChI: InChI=1S/C16H18ClN5O2S/c1-9(2)15-18-14(8-25-16-20-19-10(3)24-16)22(21-15)12-7-11(17)5-6-13(12)23-4/h5-7,9H,8H2,1-4H3
• InChIKey: LOMVAUAUQRBFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-({[2-(5-chloro-2-methoxyphenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-({[1-(5-chloro-2-methoxyphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4103603
• LogD (pH = 7.4): 3.4103737
• Log P: 3.410374
• 摩尔折射率: 100.3733 cm^3
• 极化性: 37.800728 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.23
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6