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

• ChemBase编号: 181516
• 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(c(c3)CCCCCC)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CCNC(=O)OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H33NO6/c1-2-3-4-8-12-21-17-24-22-13-9-14-23(22)28(32)36-26(24)18-25(21)35-27(31)15-16-30-29(33)34-19-20-10-6-5-7-11-20/h5-7,10-11,17-18H,2-4,8-9,12-16,19H2,1H3,(H,30,33)
• InChIKey: NQISNCPXCAZLNE-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 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164237426
• PubChem CID: 3725854

理论计算性质

• Acid pKa: 14.533586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.278167
• LogD (pH = 7.4): 6.278167
• Log P: 6.278167
• 摩尔折射率: 135.9042 cm^3
• 极化性: 52.912872 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 13
• 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