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

• ChemBase编号: 219133
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: C\1(=C\c2c3c(n(c2)CC)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)OC)cn2CC
• InChI: InChI=1S/C22H21NO4/c1-5-23-12-14(17-11-15(25-3)6-8-18(17)23)10-20-21(24)16-7-9-19(26-4)13(2)22(16)27-20/h6-12H,5H2,1-4H3/b20-10+
• InChIKey: FTUDZYMGEWQYEO-KEBDBYFISA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylidene]-6-methoxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2E)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-methoxy-7-methyl-1-benzofuran-3-one

登记号

• PubChem SID: 164275043
• PubChem CID: 16409052

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0795994
• LogD (pH = 7.4): 4.0795994
• Log P: 4.0795994
• 摩尔折射率: 105.7457 cm^3
• 极化性: 40.882446 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 4
• 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