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

• ChemBase编号: 196257
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)CC)C)CC
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(CC)cc(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-7-13-11-17(23)26-15-9-12(3)10-16(18(13)15)27-19(24)14(8-2)22-20(25)28-21(4,5)6/h9-11,14H,7-8H2,1-6H3,(H,22,25)
• InChIKey: GRTVGIOFQLQUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252167
• PubChem CID: 4653179

理论计算性质

• Acid pKa: 13.103804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3072596
• LogD (pH = 7.4): 4.3072586
• Log P: 4.3072596
• 摩尔折射率: 103.8558 cm^3
• 极化性: 40.403057 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