methyl 4-({[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase编号: 199056
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O
• InChI: InChI=1S/C23H18O6/c1-14-3-8-18(28-14)12-21-22(24)19-10-9-17(11-20(19)29-21)27-13-15-4-6-16(7-5-15)23(25)26-2/h3-12H,13H2,1-2H3/b21-12-
• InChIKey: VDOGGLDENLLZGP-MTJSOVHGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164254966
• PubChem CID: 1754122

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.032361
• LogD (pH = 7.4): 4.032361
• Log P: 4.032361
• 摩尔折射率: 107.688 cm^3
• 极化性: 40.44425 Å^3
• 极化表面积: 74.97 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