N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 218084
• 分子式: C25H21NO6
• 平均质量: 431.43734
• 单一同位素质量: 431.1368874
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](c1ccccc1)CO)c1ccccc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H21NO6/c27-14-19(16-7-3-1-4-8-16)26-24(30)15-31-18-11-20(28)25-21(29)13-22(32-23(25)12-18)17-9-5-2-6-10-17/h1-13,19,27-28H,14-15H2,(H,26,30)/t19-/m1/s1
• InChIKey: NNHDWKJIXJUITM-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273994
• PubChem CID: 16408064

理论计算性质

• Acid pKa: 8.548576
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1446185
• LogD (pH = 7.4): 3.1154525
• Log P: 3.1450036
• 摩尔折射率: 118.7939 cm^3
• 极化性: 45.34277 Å^3
• 极化表面积: 105.09 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