5-methoxy-N-[(4-methoxyphenyl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 223281
• 分子式: C15H15NO5
• 平均质量: 289.2833
• 单一同位素质量: 289.09502259
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C15H15NO5/c1-19-11-5-3-10(4-6-11)8-16-15(18)13-7-12(17)14(20-2)9-21-13/h3-7,9H,8H2,1-2H3,(H,16,18)
• InChIKey: YSMZSFASKWYWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(4-methoxyphenyl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(4-methoxyphenyl)methyl]-4-oxopyran-2-carboxamide

登记号

• PubChem SID: 164279191
• PubChem CID: 45537844

理论计算性质

• Acid pKa: 13.613455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0683441
• LogD (pH = 7.4): 1.0683441
• Log P: 1.0683444
• 摩尔折射率: 77.7541 cm^3
• 极化性: 29.072582 Å^3
• 极化表面积: 73.86 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