(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate

• ChemBase编号: 198748
• 分子式: C23H18O7S
• 平均质量: 438.44982
• 单一同位素质量: 438.07732392
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2cccs2)cc(c1OC)OC
• InChI: InChI=1S/C23H18O7S/c1-26-18-10-13(11-19(27-2)22(18)28-3)9-17-21(24)15-7-6-14(12-16(15)30-17)29-23(25)20-5-4-8-31-20/h4-12H,1-3H3/b17-9-
• InChIKey: AEQRXXZBBJIJDG-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl thiophene-2-carboxylate

登记号

• PubChem SID: 164254658
• PubChem CID: 1753395

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3035774
• LogD (pH = 7.4): 4.3035774
• Log P: 4.3035774
• 摩尔折射率: 115.1287 cm^3
• 极化性: 43.711178 Å^3
• 极化表面积: 80.29 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