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

• ChemBase编号: 219759
• 分子式: C24H23NO3
• 平均质量: 373.44432
• 单一同位素质量: 373.1677936
• SMILES: C\1(=C\c2cn(c3c2cccc3)CC)/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C\1/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C24H23NO3/c1-5-25-13-17(18-8-6-7-9-20(18)25)12-22-23(26)19-10-11-21(27-14-15(2)3)16(4)24(19)28-22/h6-13H,2,5,14H2,1,3-4H3/b22-12+
• InChIKey: AFVCVKATMFMRMD-WSDLNYQXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275669
• PubChem CID: 16409651

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2118816
• LogD (pH = 7.4): 5.2118816
• Log P: 5.2118816
• 摩尔折射率: 112.7272 cm^3
• 极化性: 43.685135 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds