(2E)-2-[(5-methoxy-1-methyl-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: 219683
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: C\1(=C\c2c3c(n(c2)C)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)OCC(=C)C)cn2C
• InChI: InChI=1S/C24H23NO4/c1-14(2)13-28-21-9-7-18-23(26)22(29-24(18)15(21)3)10-16-12-25(4)20-8-6-17(27-5)11-19(16)20/h6-12H,1,13H2,2-5H3/b22-10+
• InChIKey: KCQGVJAOHYWTPL-LSHDLFTRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-[(5-methoxy-1-methyl-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-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164275593
• PubChem CID: 16409574

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6974025
• LogD (pH = 7.4): 4.6974025
• Log P: 4.6974025
• 摩尔折射率: 114.4418 cm^3
• 极化性: 44.333134 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 5
• 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