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

• ChemBase编号: 219714
• 分子式: C20H17NO3
• 平均质量: 319.35388
• 单一同位素质量: 319.12084341
• SMILES: C\1(=C\c2cn(c3c2cccc3)CC)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C\1/Oc2c(C1=O)ccc(c2C)O
• InChI: InChI=1S/C20H17NO3/c1-3-21-11-13(14-6-4-5-7-16(14)21)10-18-19(23)15-8-9-17(22)12(2)20(15)24-18/h4-11,22H,3H2,1-2H3/b18-10+
• InChIKey: BTBLYQKTCPHXIJ-VCHYOVAHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2E)-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-methyl-1-benzofuran-3-one

登记号

• PubChem SID: 164275624
• PubChem CID: 16409606

理论计算性质

• Acid pKa: 8.094691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.090281
• LogD (pH = 7.4): 4.0120583
• Log P: 4.0913763
• 摩尔折射率: 94.8002 cm^3
• 极化性: 36.464348 Å^3
• 极化表面积: 51.46 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