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

• ChemBase编号: 219270
• 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)C)/Oc2c(C1=O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)O/C(=C/c1cn(c3c1cccc3)C)/C2=O
• InChI: InChI=1S/C20H17NO3/c1-12-17(23-3)9-8-15-19(22)18(24-20(12)15)10-13-11-21(2)16-7-5-4-6-14(13)16/h4-11H,1-3H3/b18-10+
• InChIKey: SCORWIQDDJXYRB-VCHYOVAHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275180
• PubChem CID: 16409183

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8804624
• LogD (pH = 7.4): 3.8804624
• Log P: 3.8804624
• 摩尔折射率: 94.5339 cm^3
• 极化性: 36.538246 Å^3
• 极化表面积: 40.46 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