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

• ChemBase编号: 219289
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](CC(C)C)CO)cc2)c1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)CC(C)C
• InChI: InChI=1S/C23H25NO5/c1-15(2)10-17(12-25)24-22(26)14-28-18-8-9-19-21(11-18)29-13-20(23(19)27)16-6-4-3-5-7-16/h3-9,11,13,15,17,25H,10,12,14H2,1-2H3,(H,24,26)/t17-/m0/s1
• InChIKey: DDRORYPSWWLBSJ-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275199
• PubChem CID: 16409200

理论计算性质

• Acid pKa: 13.186636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.055197
• LogD (pH = 7.4): 3.0551963
• Log P: 3.055197
• 摩尔折射率: 109.3916 cm^3
• 极化性: 42.506733 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 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