5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 199743
• 分子式: C29H27NO7
• 平均质量: 501.52718
• 单一同位素质量: 501.17875221
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(CC)C)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C29H27NO7/c1-3-18(2)27(30-29(34)35-17-19-10-6-4-7-11-19)28(33)36-21-14-22(31)26-23(32)16-24(37-25(26)15-21)20-12-8-5-9-13-20/h4-16,18,27,31H,3,17H2,1-2H3,(H,30,34)/t18?,27-/m0/s1
• InChIKey: YHQWZCWXKVZSGU-UEEDVJNSSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate

登记号

• PubChem SID: 164255653
• PubChem CID: 16399469

理论计算性质

• Acid pKa: 8.118983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.0593557
• LogD (pH = 7.4): 5.985164
• Log P: 6.06039
• 摩尔折射率: 137.2147 cm^3
• 极化性: 52.85213 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *L
• 分类: Rare Derivatives of Natural Compounds