N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2,6-dimethoxybenzamide

• ChemBase编号: 219041
• 分子式: C28H23NO6
• 平均质量: 469.48532
• 单一同位素质量: 469.15253746
• SMILES: c1(c(NC(=O)c2c(OC)cccc2OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: COc1cccc(c1C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(C)cc2C)OC
• InChI: InChI=1S/C28H23NO6/c1-15-12-16(2)26-18(13-15)19(14-23(30)35-26)27-25(17-8-5-6-9-20(17)34-27)29-28(31)24-21(32-3)10-7-11-22(24)33-4/h5-14H,1-4H3,(H,29,31)
• InChIKey: KQFUFZIYRAHIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2,6-dimethoxybenzamide
• IUPAC传统名: N-[2-(6,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2,6-dimethoxybenzamide

登记号

• PubChem SID: 164274951
• PubChem CID: 16408967

理论计算性质

• Acid pKa: 7.3391085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.093136
• LogD (pH = 7.4): 4.790734
• Log P: 5.0990677
• 摩尔折射率: 142.3622 cm^3
• 极化性: 50.83981 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 5
• 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