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

• ChemBase编号: 220955
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(OCC(=O)N[C@@H](C(C)C)CO)cc1
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)COc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H23NO5/c1-14(2)19(12-24)23-21(25)13-27-17-9-7-15(8-10-17)18-11-16-5-3-4-6-20(16)28-22(18)26/h3-11,14,19,24H,12-13H2,1-2H3,(H,23,25)/t19-/m1/s1
• InChIKey: XHWFROPJFFLQLR-LJQANCHMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276865
• PubChem CID: 42507063

理论计算性质

• Acid pKa: 13.231818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8024611
• LogD (pH = 7.4): 2.8024607
• Log P: 2.8024611
• 摩尔折射率: 104.9741 cm^3
• 极化性: 40.754597 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