methyl 4-[5-(6-chloropyridin-3-yl)-1,2-oxazol-3-yl]benzoate

• ChemBase编号: 795997
• 分子式: C16H11ClN2O3
• 平均质量: 314.72314
• 单一同位素质量: 314.0458199
• SMILES: c1(C(=O)OC)ccc(cc1)c1noc(c1)c1cnc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(c1)c1ccc(nc1)Cl
• InChI: InChI=1S/C16H11ClN2O3/c1-21-16(20)11-4-2-10(3-5-11)13-8-14(22-19-13)12-6-7-15(17)18-9-12/h2-9H,1H3
• InChIKey: KLSJIDQBIQYFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(6-chloropyridin-3-yl)-1,2-oxazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-(6-chloropyridin-3-yl)-1,2-oxazol-3-yl]benzoate
• 别名: methyl 4-(5-(6-chloropyridin-3-yl)isoxazol-3-yl)benzoate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.548117
• LogD (pH = 7.4): 3.5481198
• Log P: 3.5481198
• 摩尔折射率: 83.0124 cm^3
• 极化性: 33.67201 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%