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

• ChemBase编号: 256432
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: C\1(=C/c2c3c(n(c2)CC)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/1\Oc3c(C1=O)ccc(c3C)O)cn2CC
• InChI: InChI=1S/C21H19NO4/c1-4-22-11-13(16-10-14(25-3)5-7-17(16)22)9-19-20(24)15-6-8-18(23)12(2)21(15)26-19/h5-11,23H,4H2,1-3H3/b19-9-
• InChIKey: UDDOICKRMDJBMR-OCKHKDLRSA-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-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-methyl-1-benzofuran-3-one
• 别名: (2Z)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylene]-6-hydroxy-7-methyl-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD09259086
• PubChem SID: 164312342
• PubChem CID: 33696291

理论计算性质

• Acid pKa: 8.094694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9326096
• LogD (pH = 7.4): 3.8543873
• Log P: 3.933705
• 摩尔折射率: 101.2634 cm^3
• 极化性: 38.9656 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): 5.508

产品相关信息

• 纯度: 95%