N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 220862
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)N[C@@H]([C@H](CC)C)CO)cc1
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)COc1ccc(cc1)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C24H27NO6/c1-4-15(2)20(13-26)25-22(27)14-30-18-10-8-16(9-11-18)19-12-17-6-5-7-21(29-3)23(17)31-24(19)28/h5-12,15,20,26H,4,13-14H2,1-3H3,(H,25,27)/t15-,20+/m0/s1
• InChIKey: CVEUEMQZCIYVIO-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164276772
• PubChem CID: 42506937

理论计算性质

• Acid pKa: 13.277495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0893586
• LogD (pH = 7.4): 3.089358
• Log P: 3.0893586
• 摩尔折射率: 116.0383 cm^3
• 极化性: 45.123543 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 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