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

• ChemBase编号: 219366
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C22H23NO5/c1-14-18-9-8-17(27-2)11-20(18)28-22(26)19(14)12-21(25)23-16(13-24)10-15-6-4-3-5-7-15/h3-9,11,16,24H,10,12-13H2,1-2H3,(H,23,25)/t16-/m1/s1
• InChIKey: ZHUUFEQWLRGKJP-MRXNPFEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275276
• PubChem CID: 16409271

理论计算性质

• Acid pKa: 14.483652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2444932
• LogD (pH = 7.4): 2.2444932
• Log P: 2.2444932
• 摩尔折射率: 104.9663 cm^3
• 极化性: 40.69101 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