(2Z)-6-hydroxy-2-[(8-methoxyquinolin-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 218571
• 分子式: C19H13NO4
• 平均质量: 319.31082
• 单一同位素质量: 319.0844579
• SMILES: C\1(=C\c2nc3c(OC)cccc3cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1cccc2c1nc(cc2)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C19H13NO4/c1-23-15-4-2-3-11-5-6-12(20-18(11)15)9-17-19(22)14-8-7-13(21)10-16(14)24-17/h2-10,21H,1H3/b17-9-
• InChIKey: NZRLQRITLBCBDK-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-[(8-methoxyquinolin-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(8-methoxyquinolin-2-yl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164274481
• PubChem CID: 16408528

理论计算性质

• Acid pKa: 7.6488276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1292524
• LogD (pH = 7.4): 2.9398887
• Log P: 3.1323535
• 摩尔折射率: 88.9646 cm^3
• 极化性: 35.01297 Å^3
• 极化表面积: 68.65 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