4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 196654
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C24H25NO6/c1-3-18-14-22(27)31-20-13-16(2)12-19(23(18)20)30-21(26)10-7-11-25-24(28)29-15-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3,(H,25,28)
• InChIKey: DECYRUIQLFQLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164252564
• PubChem CID: 1749334

理论计算性质

• Acid pKa: 15.158957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4121604
• LogD (pH = 7.4): 4.4121604
• Log P: 4.4121604
• 摩尔折射率: 115.0993 cm^3
• 极化性: 44.44766 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds