3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196080
• 分子式: C34H29NO6
• 平均质量: 547.59716
• 单一同位素质量: 547.19948765
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H29NO6/c1-22-18-28-30(23(2)27(32(36)40-28)20-24-12-6-3-7-13-24)29(19-22)41-33(37)31(26-16-10-5-11-17-26)35-34(38)39-21-25-14-8-4-9-15-25/h3-19,31H,20-21H2,1-2H3,(H,35,38)
• InChIKey: QDZGBISGGPLQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164251990
• PubChem CID: 4322363

理论计算性质

• Acid pKa: 12.843997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.35227
• LogD (pH = 7.4): 7.3522687
• Log P: 7.35227
• 摩尔折射率: 154.4549 cm^3
• 极化性: 59.930557 Å^3
• 极化表面积: 90.93 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

• 分类: Derivatives & analogs of Natural Compounds