(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase编号: 209864
• 分子式: C28H22O7
• 平均质量: 470.47008
• 单一同位素质量: 470.13655304
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O)OC
• InChI: InChI=1S/C28H22O7/c1-16-18(13-17-7-4-5-8-21(17)33-16)14-25-27(29)20-12-11-19(15-24(20)35-25)34-28(30)26-22(31-2)9-6-10-23(26)32-3/h4-16H,1-3H3/b25-14-
• InChIKey: KCFYVKPBFAIXGS-QFEZKATASA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate
• IUPAC传统名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 2,6-dimethoxybenzoate

登记号

• PubChem SID: 164265774
• PubChem CID: 16402996

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.815654
• LogD (pH = 7.4): 4.815654
• Log P: 4.815654
• 摩尔折射率: 130.7716 cm^3
• 极化性: 49.54267 Å^3
• 极化表面积: 80.29 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