2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide

• ChemBase编号: 227933
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C23H23NO7/c1-13-16-9-10-19(29-3)22(30-4)21(16)31-23(27)17(13)11-20(26)24-12-18(25)14-5-7-15(28-2)8-6-14/h5-10H,11-12H2,1-4H3,(H,24,26)
• InChIKey: RTBCOUGUSUCLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide

登记号

• PubChem SID: 164283843
• PubChem CID: 71755053

理论计算性质

• Acid pKa: 12.421596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7785735
• LogD (pH = 7.4): 1.7785699
• Log P: 1.7785736
• 摩尔折射率: 112.4643 cm^3
• 极化性: 43.361465 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 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