2-[5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 545989
• 分子式: C16H18ClN3O3S
• 平均质量: 367.85042
• 单一同位素质量: 367.07574013
• SMILES: c1(c2oc3c(c2)cc(cc3OC)Cl)nc(nn1CCO)CCSC
• Canonical SMILES: OCCn1nc(nc1c1cc2c(o1)c(OC)cc(c2)Cl)CCSC
• InChI: InChI=1S/C16H18ClN3O3S/c1-22-12-9-11(17)7-10-8-13(23-15(10)12)16-18-14(3-6-24-2)19-20(16)4-5-21/h7-9,21H,3-6H2,1-2H3
• InChIKey: ZYOGSXYRYNWJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(5-chloro-7-methoxy-1-benzofuran-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

Provided by Chembridge

• LOG S: -4.26
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.79

JChem

• 摩尔折射率: 117.2216 cm^3
• 极化性: 38.049866 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.381943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0355117
• LogD (pH = 7.4): 3.0355153
• Log P: 3.0355155