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

• ChemBase编号: 213315
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C23H25NO5/c1-14-17-9-11-20(28-3)15(2)22(17)29-23(27)18(14)10-12-21(26)24-13-19(25)16-7-5-4-6-8-16/h4-9,11,19,25H,10,12-13H2,1-3H3,(H,24,26)
• InChIKey: XNWQASIUGBKPAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269225
• PubChem CID: 4967036

理论计算性质

• Acid pKa: 14.069717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9138217
• LogD (pH = 7.4): 2.913822
• Log P: 2.913822
• 摩尔折射率: 109.8535 cm^3
• 极化性: 42.451828 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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