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

• ChemBase编号: 218217
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)ccc(c3C)OC)cc(c1OC)OC
• InChI: InChI=1S/C24H27NO7/c1-13-16-7-9-18(28-3)14(2)22(16)32-24(27)17(13)8-10-21(26)25-15-11-19(29-4)23(31-6)20(12-15)30-5/h7,9,11-12H,8,10H2,1-6H3,(H,25,26)
• InChIKey: SSFKRBRJJCIFSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274127
• PubChem CID: 16408194

理论计算性质

• Acid pKa: 13.884114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3642385
• LogD (pH = 7.4): 3.3642383
• Log P: 3.3642385
• 摩尔折射率: 120.2264 cm^3
• 极化性: 45.729794 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