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

• ChemBase编号: 197257
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C)C
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-17-14-22-24(18(2)19(3)26(30)34-22)23(15-17)35-27(31)25(21-12-8-5-9-13-21)29-28(32)33-16-20-10-6-4-7-11-20/h4-15,25H,16H2,1-3H3,(H,29,32)
• InChIKey: DMQWSBLLENRROZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253167
• PubChem CID: 3781186

理论计算性质

• Acid pKa: 12.888625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7738976
• LogD (pH = 7.4): 5.773896
• Log P: 5.7738976
• 摩尔折射率: 129.7589 cm^3
• 极化性: 50.339962 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds