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

• ChemBase编号: 184725
• 分子式: C29H33NO6
• 平均质量: 491.57542
• 单一同位素质量: 491.23078778
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)c(c3)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(NC(=O)OCc1ccccc1)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H33NO6/c1-3-4-5-9-13-21-16-24-22-14-10-15-23(22)28(32)36-26(24)17-25(21)35-27(31)19(2)30-29(33)34-18-20-11-7-6-8-12-20/h6-8,11-12,16-17,19H,3-5,9-10,13-15,18H2,1-2H3,(H,30,33)
• InChIKey: GGAPQIRJRJQAFZ-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-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164240635
• PubChem CID: 3768117

理论计算性质

• Acid pKa: 12.946036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.6099186
• LogD (pH = 7.4): 6.609917
• Log P: 6.6099186
• 摩尔折射率: 135.6987 cm^3
• 极化性: 52.912716 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 12
• 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