(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209506
• 分子式: C17H14O5
• 平均质量: 298.29006
• 单一同位素质量: 298.08412355
• SMILES: C\1(=C\c2cc(c(cc2)O)OC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)O)/C2=O
• InChI: InChI=1S/C17H14O5/c1-20-11-4-5-12-14(9-11)22-16(17(12)19)8-10-3-6-13(18)15(7-10)21-2/h3-9,18H,1-2H3/b16-8-
• InChIKey: DQAUPRMHFBTWDC-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

登记号

• PubChem SID: 164265416
• PubChem CID: 1786779

理论计算性质

• Acid pKa: 9.293437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.583297
• LogD (pH = 7.4): 2.5778887
• Log P: 2.5833664
• 摩尔折射率: 81.9536 cm^3
• 极化性: 30.921213 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 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