methyl 2-{[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 208708
• 分子式: C22H18O6
• 平均质量: 378.37472
• 单一同位素质量: 378.1103383
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C22H18O6/c1-13-15(9-14-5-3-4-6-18(14)27-13)10-20-22(24)17-8-7-16(11-19(17)28-20)26-12-21(23)25-2/h3-11,13H,12H2,1-2H3/b20-10-
• InChIKey: VBNURSGTDBAIQT-JMIUGGIZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264618
• PubChem CID: 16402384

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.935767
• LogD (pH = 7.4): 2.935767
• Log P: 2.935767
• 摩尔折射率: 103.3592 cm^3
• 极化性: 39.3252 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 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