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

• ChemBase编号: 197094
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• InChI: InChI=1S/C25H27NO6/c1-4-9-18-14-22(27)32-23-16(3)21(13-12-19(18)23)31-24(28)20(5-2)26-25(29)30-15-17-10-7-6-8-11-17/h6-8,10-14,20H,4-5,9,15H2,1-3H3,(H,26,29)
• InChIKey: BLBZKRVJIUMZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methyl-2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164253004
• PubChem CID: 3834592

理论计算性质

• Acid pKa: 12.94914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4223413
• LogD (pH = 7.4): 5.4223404
• Log P: 5.4223413
• 摩尔折射率: 119.2638 cm^3
• 极化性: 46.28498 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