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

• ChemBase编号: 256426
• 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)CC)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/1\Oc3c(C1=O)ccc(c3)O)cn2CC
• InChI: InChI=1S/C20H17NO4/c1-3-21-11-12(16-10-14(24-2)5-7-17(16)21)8-19-20(23)15-6-4-13(22)9-18(15)25-19/h4-11,22H,3H2,1-2H3/b19-8-
• InChIKey: PQUZJYJVDVRAQO-UWVJOHFNSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
• 别名: (2Z)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylene]-6-hydroxy-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD09259083
• PubChem SID: 164312336
• PubChem CID: 33696287

理论计算性质

• Acid pKa: 7.652106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4172566
• LogD (pH = 7.4): 3.228985
• Log P: 3.4202838
• 摩尔折射率: 96.2222 cm^3
• 极化性: 37.197906 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.059

产品相关信息

• 纯度: 95%