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

• ChemBase编号: 208448
• 分子式: C24H22O5
• 平均质量: 390.42848
• 单一同位素质量: 390.1467238
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)C(C)(C)C)cc2
• Canonical SMILES: O=C(C(C)(C)C)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C24H22O5/c1-14-16(11-15-7-5-6-8-19(15)27-14)12-21-22(25)18-10-9-17(13-20(18)29-21)28-23(26)24(2,3)4/h5-14H,1-4H3/b21-12-
• InChIKey: MDRSYEXWHJXPOV-MTJSOVHGSA-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 2,2-dimethylpropanoate
• IUPAC传统名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 2,2-dimethylpropanoate

登记号

• PubChem SID: 164264358
• PubChem CID: 16402253

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8763585
• LogD (pH = 7.4): 4.8763585
• Log P: 4.8763585
• 摩尔折射率: 110.8771 cm^3
• 极化性: 42.295425 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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