methyl (2R)-3-methyl-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]butanoate

• ChemBase编号: 218859
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@@H](C(=O)OC)C(C)C)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C23H23NO5/c1-13(2)18(23(27)28-4)24-22(26)17-12-8-11-16-19(25)14(3)20(29-21(16)17)15-9-6-5-7-10-15/h5-13,18H,1-4H3,(H,24,26)/t18-/m1/s1
• InChIKey: LPDZLMCADNSDIK-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-methyl-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]butanoate
• IUPAC传统名: methyl (2R)-3-methyl-2-[(3-methyl-4-oxo-2-phenylchromen-8-yl)formamido]butanoate

登记号

• PubChem SID: 164274769
• PubChem CID: 16408803

理论计算性质

• Acid pKa: 13.52941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5173886
• LogD (pH = 7.4): 3.5173886
• Log P: 3.5173888
• 摩尔折射率: 109.6466 cm^3
• 极化性: 41.762318 Å^3
• 极化表面积: 81.7 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