4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 183954
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H27NO6/c1-5-7-13-10-16-14-8-6-9-15(14)20(25)28-18(16)11-17(13)27-19(24)12-23-21(26)29-22(2,3)4/h10-11H,5-9,12H2,1-4H3,(H,23,26)
• InChIKey: FJXMFVPPORUFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164239864
• PubChem CID: 1778694

理论计算性质

• Acid pKa: 13.005946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.036935
• LogD (pH = 7.4): 4.036934
• Log P: 4.036935
• 摩尔折射率: 106.5948 cm^3
• 极化性: 41.51609 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