2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 212342
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H19NO5/c1-12-16-8-5-14(22)9-18(16)26-20(24)17(12)10-19(23)21-11-13-3-6-15(25-2)7-4-13/h3-9,22H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YEAMNRZELPBGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164268252
• PubChem CID: 6235760

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2802732
• LogD (pH = 7.4): 2.1285262
• Log P: 2.2826016
• 摩尔折射率: 96.2297 cm^3
• 极化性: 36.99654 Å^3
• 极化表面积: 84.86 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