2-{[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 197272
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-11-19(12-4-7-15(24-2)17(8-12)25-3)20(23)14-6-5-13(9-16(14)27-11)26-10-18(21)22/h4-9H,10H2,1-3H3,(H2,21,22)
• InChIKey: NLAYNJIYHUNEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: 2-{[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164253182
• PubChem CID: 1304019

理论计算性质

• Acid pKa: 14.833436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7376679
• LogD (pH = 7.4): 1.7376679
• Log P: 1.7376679
• 摩尔折射率: 98.8557 cm^3
• 极化性: 37.74521 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6
• 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