methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase编号: 209000
• 分子式: C23H24O8
• 平均质量: 428.43186
• 单一同位素质量: 428.14711773
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C23H24O8/c1-12-16(30-13(2)23(25)29-6)8-7-15-20(24)17(31-21(12)15)9-14-10-18(26-3)22(28-5)19(11-14)27-4/h7-11,13H,1-6H3/b17-9-
• InChIKey: JUSZCVIWJGOVFD-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC传统名: methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}propanoate

登记号

• PubChem SID: 164264910
• PubChem CID: 6216688

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2776523
• LogD (pH = 7.4): 3.2776523
• Log P: 3.2776523
• 摩尔折射率: 113.2879 cm^3
• 极化性: 43.455673 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 8
• 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