2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

• ChemBase编号: 218530
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](Cc1ccccc1)CO)C
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C23H25NO6/c1-14-18(12-21(26)24-16(13-25)9-15-7-5-4-6-8-15)23(27)30-20-11-17(28-2)10-19(29-3)22(14)20/h4-8,10-11,16,25H,9,12-13H2,1-3H3,(H,24,26)/t16-/m1/s1
• InChIKey: NUKBPGRFOCFMHP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

登记号

• PubChem SID: 164274440
• PubChem CID: 16408490

理论计算性质

• Acid pKa: 14.41077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0868218
• LogD (pH = 7.4): 2.0868218
• Log P: 2.0868218
• 摩尔折射率: 111.4295 cm^3
• 极化性: 43.222973 Å^3
• 极化表面积: 94.09 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