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

• ChemBase编号: 209054
• 分子式: C20H16O4
• 平均质量: 320.33864
• 单一同位素质量: 320.10485899
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C20H16O4/c1-12-14(9-13-5-3-4-6-17(13)23-12)10-19-20(21)16-8-7-15(22-2)11-18(16)24-19/h3-12H,1-2H3/b19-10-
• InChIKey: VCIVWQWVRSZILN-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264964
• PubChem CID: 16402576

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3118896
• LogD (pH = 7.4): 3.3118896
• Log P: 3.3118896
• 摩尔折射率: 92.5055 cm^3
• 极化性: 34.86145 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 2
• 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