N-(2-hydroxy-2-phenylethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213482
• 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)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H19NO5/c1-12-15-8-7-14(22)9-18(15)26-20(25)16(12)10-19(24)21-11-17(23)13-5-3-2-4-6-13/h2-9,17,22-23H,10-11H2,1H3,(H,21,24)
• InChIKey: GPMHQISNBQJLJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269392
• PubChem CID: 6236185

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8076096
• LogD (pH = 7.4): 1.6558625
• Log P: 1.809938
• 摩尔折射率: 95.729 cm^3
• 极化性: 36.93961 Å^3
• 极化表面积: 95.86 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