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

• ChemBase编号: 197659
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H21NO6/c1-13-9-17(20-14(2)15(3)21(25)29-18(20)10-13)28-19(24)11-23-22(26)27-12-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,23,26)
• InChIKey: XVQLAISMUGDGBS-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-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164253569
• PubChem CID: 1751644

理论计算性质

• Acid pKa: 13.056578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8374681
• LogD (pH = 7.4): 3.8374672
• Log P: 3.8374681
• 摩尔折射率: 105.401 cm^3
• 极化性: 40.774498 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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