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

• ChemBase编号: 207975
• 分子式: C19H14O4
• 平均质量: 306.31206
• 单一同位素质量: 306.08920893
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C19H14O4/c1-11-13(8-12-4-2-3-5-16(12)22-11)9-18-19(21)15-7-6-14(20)10-17(15)23-18/h2-11,20H,1H3/b18-9-
• InChIKey: DKTONXIRSKNQCF-NVMNQCDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263885
• PubChem CID: 6519132

理论计算性质

• Acid pKa: 7.6527705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.162973
• LogD (pH = 7.4): 2.9749324
• Log P: 3.1659956
• 摩尔折射率: 88.0232 cm^3
• 极化性: 32.94785 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 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