(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate

• ChemBase编号: 208723
• 分子式: C24H16O5S
• 平均质量: 416.44584
• 单一同位素质量: 416.07184461
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C24H16O5S/c1-14-16(11-15-5-2-3-6-19(15)27-14)12-21-23(25)18-9-8-17(13-20(18)29-21)28-24(26)22-7-4-10-30-22/h2-14H,1H3/b21-12-
• InChIKey: IJGRCEMTUSSQDP-MTJSOVHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264633
• PubChem CID: 16402392

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0438776
• LogD (pH = 7.4): 5.0438776
• Log P: 5.0438776
• 摩尔折射率: 114.7351 cm^3
• 极化性: 43.179813 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds