2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 523195
• 分子式: C14H15ClN4O2S
• 平均质量: 338.8125
• 单一同位素质量: 338.06042442
• SMILES: n1c(nn(c1CCc1cc(no1)Cl)CCO)Cc1sccc1
• Canonical SMILES: OCCn1nc(nc1CCc1onc(c1)Cl)Cc1cccs1
• InChI: InChI=1S/C14H15ClN4O2S/c15-12-8-10(21-18-12)3-4-14-16-13(17-19(14)5-6-20)9-11-2-1-7-22-11/h1-2,7-8,20H,3-6,9H2
• InChIKey: YYINZMKBRDNJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6949282
• LogD (pH = 7.4): 2.6952643
• Log P: 2.6952686
• 摩尔折射率: 97.7672 cm^3
• 极化性: 31.6953 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.63
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 7