2-{[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}-N,N-dimethylacetamide

• ChemBase编号: 192283
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N(C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1c(OCC(=O)N(C)C)cc(c2)C
• InChI: InChI=1S/C21H21NO5/c1-13-9-17(26-12-19(23)22(2)3)21-16(11-20(24)27-18(21)10-13)14-5-7-15(25-4)8-6-14/h5-11H,12H2,1-4H3
• InChIKey: PDEAJNBOHLTSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[4-(4-methoxyphenyl)-7-methyl-2-oxochromen-5-yl]oxy}-N,N-dimethylacetamide

登记号

• PubChem SID: 164248193
• PubChem CID: 1776407

理论计算性质

• Acid pKa: 16.647915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5330298
• LogD (pH = 7.4): 2.5330298
• Log P: 2.5330298
• 摩尔折射率: 110.7691 cm^3
• 极化性: 38.823944 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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