4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 181892
• 分子式: C22H19NO6
• 平均质量: 393.38936
• 单一同位素质量: 393.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H19NO6/c24-20(12-23-22(26)27-13-14-5-2-1-3-6-14)28-15-9-10-17-16-7-4-8-18(16)21(25)29-19(17)11-15/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,23,26)
• InChIKey: BAUGOEOIFICYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164237802
• PubChem CID: 1548801

理论计算性质

• Acid pKa: 12.792332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3048894
• LogD (pH = 7.4): 3.304888
• Log P: 3.3048894
• 摩尔折射率: 103.1586 cm^3
• 极化性: 40.127487 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