(2Z)-2-(2H-chromen-3-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209501
• 分子式: C18H12O4
• 平均质量: 292.28548
• 单一同位素质量: 292.07355886
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C18H12O4/c19-13-5-6-14-16(9-13)22-17(18(14)20)8-11-7-12-3-1-2-4-15(12)21-10-11/h1-9,19H,10H2/b17-8-
• InChIKey: QLINXRAKJDXUOL-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-hydroxy-1-benzofuran-3-one

登记号

• PubChem SID: 164265411
• PubChem CID: 1786762

理论计算性质

• Acid pKa: 7.652815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7463982
• LogD (pH = 7.4): 2.5583732
• Log P: 2.7494206
• 摩尔折射率: 83.6044 cm^3
• 极化性: 31.107006 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