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

• ChemBase编号: 206784
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CNC(=O)OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H25NO6/c1-2-7-17-12-20-18-10-6-11-19(18)24(28)32-22(20)13-21(17)31-23(27)14-26-25(29)30-15-16-8-4-3-5-9-16/h3-5,8-9,12-13H,2,6-7,10-11,14-15H2,1H3,(H,26,29)
• InChIKey: MMFPNQGZUIFUQT-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}acetate
• IUPAC传统名: 4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164262694
• PubChem CID: 1777187

理论计算性质

• Acid pKa: 12.981152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.707448
• LogD (pH = 7.4): 4.707447
• Log P: 4.707448
• 摩尔折射率: 117.4018 cm^3
• 极化性: 45.559856 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds