N-(3-acetylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetamide

• ChemBase编号: 192349
• 分子式: C20H17NO5
• 平均质量: 351.35268
• 单一同位素质量: 351.11067265
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)OCC(=O)Nc1cc(C(=O)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C20H17NO5/c1-12-8-20(24)26-18-7-6-16(10-17(12)18)25-11-19(23)21-15-5-3-4-14(9-15)13(2)22/h3-10H,11H2,1-2H3,(H,21,23)
• InChIKey: QXPNUVYPYVTYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-[(4-methyl-2-oxochromen-6-yl)oxy]acetamide

登记号

• PubChem SID: 164248259
• PubChem CID: 1776462

理论计算性质

• Acid pKa: 12.462012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3950157
• LogD (pH = 7.4): 2.395012
• Log P: 2.3950157
• 摩尔折射率: 97.0585 cm^3
• 极化性: 36.437653 Å^3
• 极化表面积: 81.7 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