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

• ChemBase编号: 199710
• 分子式: C22H16O6S
• 平均质量: 408.42384
• 单一同位素质量: 408.06675923
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C22H16O6S/c1-25-16-8-5-13(10-18(16)26-2)11-19-21(23)15-7-6-14(12-17(15)28-19)27-22(24)20-4-3-9-29-20/h3-12H,1-2H3/b19-11-
• InChIKey: KBRRTYOBMSLSEX-ODLFYWEKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255620
• PubChem CID: 1755974

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4612484
• LogD (pH = 7.4): 4.4612484
• Log P: 4.4612484
• 摩尔折射率: 108.6655 cm^3
• 极化性: 41.168564 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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