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

• ChemBase编号: 724856
• 分子式: C14H21ClN4OS
• 平均质量: 328.86074
• 单一同位素质量: 328.11245999
• SMILES: n1(c(nc(n1)CCSC)CCc1cc(no1)Cl)C(C)(C)C
• Canonical SMILES: CSCCc1nc(n(n1)C(C)(C)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H21ClN4OS/c1-14(2,3)19-13(16-12(17-19)7-8-21-4)6-5-10-9-11(15)18-20-10/h9H,5-8H2,1-4H3
• InChIKey: XPLYMKVIQDSQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-tert-butyl-5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-[2-(methylthio)ethyl]-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): 3.5567586
• LogD (pH = 7.4): 3.5571768
• Log P: 3.557182
• 摩尔折射率: 100.7499 cm^3
• 极化性: 33.155426 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7