3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 195571
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H27NO6/c1-12-10-15(18-13(2)14(3)19(24)27-16(18)11-12)26-17(23)8-7-9-22-20(25)28-21(4,5)6/h10-11H,7-9H2,1-6H3,(H,22,25)
• InChIKey: BURNERUHURBLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 4-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164251481
• PubChem CID: 1798930

理论计算性质

• Acid pKa: 15.18348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6926286
• LogD (pH = 7.4): 3.6926286
• Log P: 3.6926286
• 摩尔折射率: 104.0484 cm^3
• 极化性: 40.403095 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