3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 225208
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C23H25NO7/c1-13-8-22(26)31-18-12-17(27-2)14(9-16(13)18)6-7-21(25)24-15-10-19(28-3)23(30-5)20(11-15)29-4/h8-12H,6-7H2,1-5H3,(H,24,25)
• InChIKey: GJLFROHJPXCMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

登记号

• PubChem SID: 164281118
• PubChem CID: 56723757

理论计算性质

• Acid pKa: 13.884208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.968688
• LogD (pH = 7.4): 2.9686878
• Log P: 2.968688
• 摩尔折射率: 115.8693 cm^3
• 极化性: 43.965584 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