3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 218394
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)ccc(c3C)O)cc(c1OC)OC
• InChI: InChI=1S/C23H25NO7/c1-12-15-6-8-17(25)13(2)21(15)31-23(27)16(12)7-9-20(26)24-14-10-18(28-3)22(30-5)19(11-14)29-4/h6,8,10-11,25H,7,9H2,1-5H3,(H,24,26)
• InChIKey: BIDGXEALWKKUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

登记号

• PubChem SID: 164274304
• PubChem CID: 16408362

理论计算性质

• Acid pKa: 8.221922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2175262
• LogD (pH = 7.4): 3.157771
• Log P: 3.2183444
• 摩尔折射率: 115.7441 cm^3
• 极化性: 43.825287 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 7
• 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