4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 196543
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31NO6/c1-6-7-9-16-14-20(26)29-21-15(2)18(12-11-17(16)21)28-19(25)10-8-13-24-22(27)30-23(3,4)5/h11-12,14H,6-10,13H2,1-5H3,(H,24,27)
• InChIKey: CHTKZGXRHYYHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-butyl-8-methyl-2-oxochromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164252453
• PubChem CID: 1801128

理论计算性质

• Acid pKa: 15.10799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.630784
• LogD (pH = 7.4): 4.630784
• Log P: 4.630784
• 摩尔折射率: 113.4943 cm^3
• 极化性: 44.07374 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