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

• ChemBase编号: 217950
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-13-17-8-7-16(24)10-19(17)27-21(26)18(13)11-20(25)22-15(12-23)9-14-5-3-2-4-6-14/h2-8,10,15,23-24H,9,11-12H2,1H3,(H,22,25)/t15-/m1/s1
• InChIKey: BRWFRCYGMYUDBD-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273860
• PubChem CID: 16407937

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0962708
• LogD (pH = 7.4): 1.9445236
• Log P: 2.0985992
• 摩尔折射率: 100.484 cm^3
• 极化性: 38.781597 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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