(2E)-6-hydroxy-2-[(5-methoxy-1-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 219378
• 分子式: C19H15NO4
• 平均质量: 321.3267
• 单一同位素质量: 321.10010797
• SMILES: C\1(=C/c2c3c(n(c2)C)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3)O)cn2C
• InChI: InChI=1S/C19H15NO4/c1-20-10-11(15-9-13(23-2)4-6-16(15)20)7-18-19(22)14-5-3-12(21)8-17(14)24-18/h3-10,21H,1-2H3/b18-7+
• InChIKey: PRAGIQLGIQWVRF-CNHKJKLMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-6-hydroxy-2-[(5-methoxy-1-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2E)-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164275288
• PubChem CID: 16409281

理论计算性质

• Acid pKa: 7.652106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0604484
• LogD (pH = 7.4): 2.8721771
• Log P: 3.0634758
• 摩尔折射率: 91.4736 cm^3
• 极化性: 35.354633 Å^3
• 极化表面积: 60.69 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