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

• ChemBase编号: 198348
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CC)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-3-18(23-22(26)27-13-15-7-5-4-6-8-15)21(25)28-16-9-10-17-14(2)11-20(24)29-19(17)12-16/h4-12,18H,3,13H2,1-2H3,(H,23,26)
• InChIKey: JJMACYHXGLLIDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254258
• PubChem CID: 3779150

理论计算性质

• Acid pKa: 12.924072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.019783
• LogD (pH = 7.4): 4.0197816
• Log P: 4.019783
• 摩尔折射率: 105.0206 cm^3
• 极化性: 40.84769 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds