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

• ChemBase编号: 219280
• 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)C)/Oc2c(C1=O)ccc(c2C)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)O/C(=C/c1cn(c3c1cccc3)C)/C2=O)C
• InChI: InChI=1S/C24H23NO3/c1-15(2)11-12-27-21-10-9-19-23(26)22(28-24(19)16(21)3)13-17-14-25(4)20-8-6-5-7-18(17)20/h5-11,13-14H,12H2,1-4H3/b22-13+
• InChIKey: STRYQUOSJQZXHI-LPYMAVHISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275190
• PubChem CID: 16409191

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2417088
• LogD (pH = 7.4): 5.2417088
• Log P: 5.2417088
• 摩尔折射率: 113.6521 cm^3
• 极化性: 43.685303 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 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