N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 219696
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](C(C)C)CO)cc2)c1ccccc1
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-14(2)19(11-24)23-21(25)13-27-16-8-9-17-20(10-16)28-12-18(22(17)26)15-6-4-3-5-7-15/h3-10,12,14,19,24H,11,13H2,1-2H3,(H,23,25)/t19-/m1/s1
• InChIKey: CBHCHIRHODOGAA-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275606
• PubChem CID: 16409588

理论计算性质

• Acid pKa: 13.014504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6885822
• LogD (pH = 7.4): 2.6885812
• Log P: 2.6885822
• 摩尔折射率: 104.7136 cm^3
• 极化性: 40.667477 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