(2Z)-7-[(diethylamino)methyl]-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209793
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN(CC)CC)O
• Canonical SMILES: CCN(Cc1c(O)ccc2c1O/C(=C\c1cccc(c1OC)OC)/C2=O)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)13-16-17(24)11-10-15-20(25)19(28-22(15)16)12-14-8-7-9-18(26-3)21(14)27-4/h7-12,24H,5-6,13H2,1-4H3/b19-12-
• InChIKey: NFWYIHBDNBYGOJ-UNOMPAQXSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-[(diethylamino)methyl]-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-7-[(diethylamino)methyl]-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

登记号

• PubChem SID: 164265703
• PubChem CID: 1787708

理论计算性质

• Acid pKa: 6.471366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1787534
• LogD (pH = 7.4): 2.0837135
• Log P: 2.050742
• 摩尔折射率: 109.9935 cm^3
• 极化性: 41.642467 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 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