methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylate

• ChemBase编号: 115265
• 分子式: C14H13NO4
• 平均质量: 259.25732
• 单一同位素质量: 259.0844579
• SMILES: c1(noc(c1)c1cc2c(OC(C2)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C14H13NO4/c1-8-5-10-6-9(3-4-12(10)18-8)13-7-11(15-19-13)14(16)17-2/h3-4,6-8H,5H2,1-2H3
• InChIKey: XIQPZYSQWFSWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylate
• 别名: methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)isoxazole-3-carboxylate

登记号

• MDL号: MFCD11986433
• PubChem SID: 162100717
• PubChem CID: 44116710

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3931372
• LogD (pH = 7.4): 2.3931372
• Log P: 2.3931372
• 摩尔折射率: 68.3586 cm^3
• 极化性: 27.098145 Å^3
• 极化表面积: 61.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.637

产品相关信息

• 纯度: 95+