methyl 4-{[(2Z)-6-(carbamoylmethoxy)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 199915
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=O)N)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C19H15NO6/c1-24-19(23)12-4-2-11(3-5-12)8-16-18(22)14-7-6-13(9-15(14)26-16)25-10-17(20)21/h2-9H,10H2,1H3,(H2,20,21)/b16-8-
• InChIKey: UZFUZFIUPWSXRW-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-(carbamoylmethoxy)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-(carbamoylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164255825
• PubChem CID: 1756631

理论计算性质

• Acid pKa: 14.664273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7191207
• LogD (pH = 7.4): 1.7191207
• Log P: 1.7191207
• 摩尔折射率: 93.4416 cm^3
• 极化性: 35.304344 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds