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

• ChemBase编号: 696873
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: n1(c(ncn1)CCc1cc(no1)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncnc1CCc1onc(c1)Cl
• InChI: InChI=1S/C14H13ClN4O/c1-10-2-4-11(5-3-10)19-14(16-9-17-19)7-6-12-8-13(15)18-20-12/h2-5,8-9H,6-7H2,1H3
• InChIKey: HUWXOGZKGRKTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(4-methylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(4-methylphenyl)-1,2,4-triazole
• 别名: 5-[2-(3-chloroisoxazol-5-yl)ethyl]-1-(4-methylphenyl)-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): 3.240488
• LogD (pH = 7.4): 3.2407963
• Log P: 3.2408001
• 摩尔折射率: 79.7382 cm^3
• 极化性: 29.359875 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.6
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4