N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 220998
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H]([C@H](CC)C)CO)c1ccccc1
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H25NO6/c1-3-14(2)17(12-25)24-22(28)13-29-16-9-18(26)23-19(27)11-20(30-21(23)10-16)15-7-5-4-6-8-15/h4-11,14,17,25-26H,3,12-13H2,1-2H3,(H,24,28)/t14-,17+/m0/s1
• InChIKey: LVUCAFLVXMAPCB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164276908
• PubChem CID: 42507119

理论计算性质

• Acid pKa: 8.548703
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1090174
• LogD (pH = 7.4): 3.079859
• Log P: 3.1094022
• 摩尔折射率: 112.5265 cm^3
• 极化性: 43.128613 Å^3
• 极化表面积: 105.09 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