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

• ChemBase编号: 212418
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO5/c1-13-16-8-10-18(24)14(2)21(16)28-22(27)17(13)9-11-20(26)23-12-19(25)15-6-4-3-5-7-15/h3-8,10,19,24-25H,9,11-12H2,1-2H3,(H,23,26)
• InChIKey: HIBBMGNMHQITIE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268328
• PubChem CID: 6235802

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7671094
• LogD (pH = 7.4): 2.7073548
• Log P: 2.767928
• 摩尔折射率: 105.3712 cm^3
• 极化性: 40.541813 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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