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

• ChemBase编号: 197630
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-12-13(2)18(23)26-16-11-14(8-9-15(12)16)25-17(22)7-6-10-21-19(24)27-20(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,21,24)
• InChIKey: YKZJUWKNEBJGCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253540
• PubChem CID: 1751421

理论计算性质

• Acid pKa: 14.999694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.179207
• LogD (pH = 7.4): 3.179207
• Log P: 3.179207
• 摩尔折射率: 99.0072 cm^3
• 极化性: 38.641575 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