4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 197369
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OCc1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-3-4-10-19-15-23(28)32-21-14-17(2)13-20(24(19)21)31-22(27)11-12-26-25(29)30-16-18-8-6-5-7-9-18/h5-9,13-15H,3-4,10-12,16H2,1-2H3,(H,26,29)
• InChIKey: NQXXOFFHTZTIKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253279
• PubChem CID: 1750974

理论计算性质

• Acid pKa: 14.639461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.012636
• LogD (pH = 7.4): 5.012636
• Log P: 5.012636
• 摩尔折射率: 119.5463 cm^3
• 极化性: 46.28519 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds