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

• ChemBase编号: 219689
• 分子式: C19H15NO3
• 平均质量: 305.3273
• 单一同位素质量: 305.10519335
• SMILES: C\1(=C\c2cn(c3c2cccc3)C)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: O=C1/C(=C\c2cn(c3c2cccc3)C)/Oc2c1ccc(c2C)O
• InChI: InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3/b17-9+
• InChIKey: ZXVZYOGISQVJTH-RQZCQDPDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275599
• PubChem CID: 16409580

理论计算性质

• Acid pKa: 8.094691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7334728
• LogD (pH = 7.4): 3.65525
• Log P: 3.7345684
• 摩尔折射率: 90.0516 cm^3
• 极化性: 34.619255 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 1
• 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