5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 826612
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1(nc(nc1CCc1cc(no1)Cl)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCc1onc(c1)Cl)C1CC1
• InChI: InChI=1S/C17H17ClN4O2/c1-23-14-5-3-2-4-13(14)22-16(19-17(20-22)11-6-7-11)9-8-12-10-15(18)21-24-12/h2-5,10-11H,6-9H2,1H3
• InChIKey: WUIZAUXDEJFDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1-(2-methoxyphenyl)-1,2,4-triazole
• 别名: 5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8405142
• LogD (pH = 7.4): 3.8406856
• Log P: 3.8406878
• 摩尔折射率: 93.1838 cm^3
• 极化性: 34.852398 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.74
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6