3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 218282
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO7/c1-13-16-7-6-15(27-2)12-18(16)31-23(26)17(13)8-9-21(25)24-14-10-19(28-3)22(30-5)20(11-14)29-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,25)
• InChIKey: ZJYQTHMBKOBNLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274192
• PubChem CID: 16408255

理论计算性质

• Acid pKa: 13.884114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8508172
• LogD (pH = 7.4): 2.850817
• Log P: 2.8508172
• 摩尔折射率: 115.1852 cm^3
• 极化性: 43.96782 Å^3
• 极化表面积: 92.32 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