(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase编号: 200083
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C21H20O6/c1-12(2)21(23)26-14-8-9-15-17(11-14)27-18(19(15)22)10-13-6-5-7-16(24-3)20(13)25-4/h5-12H,1-4H3/b18-10-
• InChIKey: BBNJKZHCZOOPMJ-ZDLGFXPLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
• IUPAC传统名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2-methylpropanoate

登记号

• PubChem SID: 164255993
• PubChem CID: 1804955

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7377148
• LogD (pH = 7.4): 3.7377148
• Log P: 3.7377148
• 摩尔折射率: 100.3065 cm^3
• 极化性: 38.432884 Å^3
• 极化表面积: 71.06 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