3,4-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 196892
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-14-15(2)21(25)29-19-12-17(8-9-18(14)19)28-20(24)10-11-23-22(26)27-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: NPNAHKCIPUQMQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252802
• PubChem CID: 1749867

理论计算性质

• Acid pKa: 14.394475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5610595
• LogD (pH = 7.4): 3.5610595
• Log P: 3.5610595
• 摩尔折射率: 105.0592 cm^3
• 极化性: 40.847572 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