4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 182260
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-14(2)21(24-23(27)28-13-16-7-5-4-6-8-16)22(26)29-17-9-10-18-15(3)11-20(25)30-19(18)12-17/h4-12,14,21H,13H2,1-3H3,(H,24,27)/t21-/m1/s1
• InChIKey: PLNCKJSPRXFUPA-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164238170
• PubChem CID: 1377290

理论计算性质

• Acid pKa: 12.959453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3847556
• LogD (pH = 7.4): 4.3847547
• Log P: 4.3847556
• 摩尔折射率: 109.4922 cm^3
• 极化性: 42.683983 Å^3
• 极化表面积: 90.93 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