N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

• ChemBase编号: 218292
• 分子式: C29H25NO7
• 平均质量: 499.5113
• 单一同位素质量: 499.16310215
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C29H25NO7/c1-15-10-16(2)26-19(11-15)20(14-24(31)37-26)27-25(18-8-6-7-9-21(18)36-27)30-29(32)17-12-22(33-3)28(35-5)23(13-17)34-4/h6-14H,1-5H3,(H,30,32)
• InChIKey: URBRBZDPTMMFJO-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]-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-[2-(6,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

登记号

• PubChem SID: 164274202
• PubChem CID: 16408265

理论计算性质

• Acid pKa: 8.071975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9402924
• LogD (pH = 7.4): 4.862179
• Log P: 4.9413967
• 摩尔折射率: 148.8254 cm^3
• 极化性: 53.359375 Å^3
• 极化表面积: 96.23 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