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

• ChemBase编号: 197930
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C19H23NO6/c1-10-7-13(16-11(2)12(3)17(22)25-14(16)8-10)24-15(21)9-20-18(23)26-19(4,5)6/h7-8H,9H2,1-6H3,(H,20,23)
• InChIKey: FYQTZMVAQUIAKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253840
• PubChem CID: 1801953

理论计算性质

• Acid pKa: 13.09367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1669545
• LogD (pH = 7.4): 3.1669538
• Log P: 3.1669545
• 摩尔折射率: 94.594 cm^3
• 极化性: 36.736298 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 6
• 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