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

• ChemBase编号: 208962
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(CC)CC)O
• Canonical SMILES: CCN(Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O)CC
• InChI: InChI=1S/C23H27NO6/c1-6-24(7-2)13-16-17(25)10-9-15-20(26)19(30-22(15)16)12-14-8-11-18(27-3)23(29-5)21(14)28-4/h8-12,25H,6-7,13H2,1-5H3/b19-12-
• InChIKey: HMTZTHPKFKUEJG-UNOMPAQXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264872
• PubChem CID: 1808015

理论计算性质

• Acid pKa: 6.4713683
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0210809
• LogD (pH = 7.4): 1.9260428
• Log P: 1.893071
• 摩尔折射率: 116.4567 cm^3
• 极化性: 44.16927 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