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

• ChemBase编号: 184653
• 分子式: C32H31NO6
• 平均质量: 525.59164
• 单一同位素质量: 525.21513772
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)c(c3)CCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C32H31NO6/c1-2-10-23-18-26-24-15-9-16-25(24)30(34)39-29(26)19-28(23)38-31(35)27(17-21-11-5-3-6-12-21)33-32(36)37-20-22-13-7-4-8-14-22/h3-8,11-14,18-19,27H,2,9-10,15-17,20H2,1H3,(H,33,36)
• InChIKey: MQHFLDQXEJXHBR-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-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164240563
• PubChem CID: 3699114

理论计算性质

• Acid pKa: 13.017701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.932539
• LogD (pH = 7.4): 6.932538
• Log P: 6.932539
• 摩尔折射率: 146.5147 cm^3
• 极化性: 56.976067 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