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

• ChemBase编号: 218521
• 分子式: C28H23NO6
• 平均质量: 469.48532
• 单一同位素质量: 469.15253746
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C28H23NO6/c1-15-11-16(2)26-19(12-15)20(14-24(30)35-26)27-25(18-7-5-6-8-21(18)34-27)29-28(31)17-9-10-22(32-3)23(13-17)33-4/h5-14H,1-4H3,(H,29,31)
• InChIKey: QVQCGKWROHDAQH-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]-3,4-dimethoxybenzamide
• IUPAC传统名: N-[2-(6,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,4-dimethoxybenzamide

登记号

• PubChem SID: 164274431
• PubChem CID: 16408481

理论计算性质

• Acid pKa: 8.199133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0982437
• LogD (pH = 7.4): 5.03848
• Log P: 5.0990677
• 摩尔折射率: 142.3622 cm^3
• 极化性: 50.836582 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