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

• ChemBase编号: 217674
• 分子式: C19H13NO4
• 平均质量: 319.31082
• 单一同位素质量: 319.0844579
• SMILES: C\1(=C\c2nc3c(cc(cc3)OC)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc2c(c1)ccc(n2)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C19H13NO4/c1-23-14-5-7-16-11(8-14)2-3-12(20-16)9-18-19(22)15-6-4-13(21)10-17(15)24-18/h2-10,21H,1H3/b18-9-
• InChIKey: BQXIZERVPFANMV-NVMNQCDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273584
• PubChem CID: 16407672

理论计算性质

• Acid pKa: 7.6488495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.126277
• LogD (pH = 7.4): 2.939851
• Log P: 3.1323535
• 摩尔折射率: 88.9646 cm^3
• 极化性: 35.00644 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