(2E)-6-hydroxy-2-[(5-methoxy-1-methyl-1H-indol-3-yl)methylidene]-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 219711
• 分子式: C20H17NO4
• 平均质量: 335.35328
• 单一同位素质量: 335.11575803
• SMILES: C\1(=C\c2c3c(n(c2)C)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)O)cn2C
• InChI: InChI=1S/C20H17NO4/c1-11-17(22)7-5-14-19(23)18(25-20(11)14)8-12-10-21(2)16-6-4-13(24-3)9-15(12)16/h4-10,22H,1-3H3/b18-8+
• InChIKey: ZMGGSOJIOKYFAY-QGMBQPNBSA-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]-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2E)-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one

登记号

• PubChem SID: 164275621
• PubChem CID: 16409603

理论计算性质

• Acid pKa: 8.094694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5758016
• LogD (pH = 7.4): 3.4975793
• Log P: 3.5768971
• 摩尔折射率: 96.5148 cm^3
• 极化性: 37.12216 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