N-(2-hydroxy-2-phenylethyl)-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213524
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-12-15-8-9-17(23)13(2)20(15)27-21(26)16(12)10-19(25)22-11-18(24)14-6-4-3-5-7-14/h3-9,18,23-24H,10-11H2,1-2H3,(H,22,25)
• InChIKey: JGXMCARJBVXXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269434
• PubChem CID: 6236202

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3225236
• LogD (pH = 7.4): 2.2615871
• Log P: 2.3233593
• 摩尔折射率: 100.7702 cm^3
• 极化性: 38.703472 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