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

• ChemBase编号: 198810
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H33NO6/c1-5-6-7-8-10-16-13-19-17-11-9-12-18(17)23(28)31-21(19)14-20(16)30-22(27)15-26-24(29)32-25(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,26,29)
• InChIKey: RBMZBLNJUMAZNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254720
• PubChem CID: 1802801

理论计算性质

• Acid pKa: 13.003591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3706408
• LogD (pH = 7.4): 5.37064
• Log P: 5.3706408
• 摩尔折射率: 120.3978 cm^3
• 极化性: 47.022594 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds