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

• ChemBase编号: 180758
• 分子式: C35H29NO9
• 平均质量: 607.60606
• 单一同位素质量: 607.18423151
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC[C@@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H29NO9/c37-28-18-26(19-31-33(28)29(38)20-30(45-31)25-14-8-3-9-15-25)44-34(40)27(36-35(41)43-22-24-12-6-2-7-13-24)16-17-32(39)42-21-23-10-4-1-5-11-23/h1-15,18-20,27,37H,16-17,21-22H2,(H,36,41)/t27-/m0/s1
• InChIKey: KFDDCKRXKGLNDA-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate
• IUPAC传统名: 1-benzyl 5-hydroxy-4-oxo-2-phenylchromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

登记号

• PubChem SID: 164236668
• PubChem CID: 16395045

理论计算性质

• Acid pKa: 8.119015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.2445083
• LogD (pH = 7.4): 6.1703215
• Log P: 6.2455425
• 摩尔折射率: 163.7902 cm^3
• 极化性: 63.218895 Å^3
• 极化表面积: 137.46 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

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