2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N,N-dimethylacetamide

• ChemBase编号: 186744
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(N(C)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-20(2)18(23)11-24-13-8-14(21)19-15(22)10-16(25-17(19)9-13)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
• InChIKey: ZBLJMQZGHSVIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N,N-dimethylacetamide

登记号

• PubChem SID: 164242654
• PubChem CID: 5413079

理论计算性质

• Acid pKa: 8.548713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2741563
• LogD (pH = 7.4): 2.244999
• Log P: 2.2745414
• 摩尔折射率: 93.1155 cm^3
• 极化性: 35.140045 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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