(2Z)-7-[(diethylamino)methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209818
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(CC)CC)O
• Canonical SMILES: CCN(Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O)CC
• InChI: InChI=1S/C23H27NO6/c1-6-24(7-2)13-16-17(25)9-8-15-22(26)21(30-23(15)16)11-14-10-19(28-4)20(29-5)12-18(14)27-3/h8-12,25H,6-7,13H2,1-5H3/b21-11-
• InChIKey: VMZUVYWQYGCVKH-NHDPSOOVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-[(diethylamino)methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-7-[(diethylamino)methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164265728
• PubChem CID: 1788365

理论计算性质

• Acid pKa: 8.236548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0210805
• LogD (pH = 7.4): 1.926043
• Log P: 1.8930712
• 摩尔折射率: 116.4567 cm^3
• 极化性: 44.16692 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 8
• 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