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

• ChemBase编号: 216475
• 分子式: C18H14O5
• 平均质量: 310.30076
• 单一同位素质量: 310.08412355
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)c(C)cc(c2)O
• InChI: InChI=1S/C18H14O5/c1-10-7-13(19)9-14-16(10)17(20)15(23-14)8-11-3-5-12(6-4-11)18(21)22-2/h3-9,19H,1-2H3/b15-8-
• InChIKey: SXEPGDGDXMEOCS-NVNXTCNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272385
• PubChem CID: 8016135

理论计算性质

• Acid pKa: 7.7767725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4133332
• LogD (pH = 7.4): 3.2645915
• Log P: 3.4156075
• 摩尔折射率: 86.0937 cm^3
• 极化性: 32.07104 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 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