4-methyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase编号: 196989
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCCCNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-14-12-19(24)27-17-13-15(9-10-16(14)17)26-18(23)8-6-5-7-11-22-20(25)28-21(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H,22,25)
• InChIKey: BHVWMZNPAKIUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

登记号

• PubChem SID: 164252899
• PubChem CID: 1750080

理论计算性质

• Acid pKa: 15.264518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.672794
• LogD (pH = 7.4): 3.672794
• Log P: 3.672794
• 摩尔折射率: 103.8521 cm^3
• 极化性: 40.475983 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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