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

• ChemBase编号: 198258
• 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)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-3-8-19-15-23(28)32-24-17(2)21(13-12-20(19)24)31-22(27)11-7-14-26-25(29)30-16-18-9-5-4-6-10-18/h4-6,9-10,12-13,15H,3,7-8,11,14,16H2,1-2H3,(H,26,29)
• InChIKey: ZAMQRCWLWRIIQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254168
• PubChem CID: 1752780

理论计算性质

• Acid pKa: 15.085353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.856729
• LogD (pH = 7.4): 4.856729
• Log P: 4.856729
• 摩尔折射率: 119.7003 cm^3
• 极化性: 46.285152 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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