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

• ChemBase编号: 184270
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)OCc1ccccc1
• InChI: InChI=1S/C23H21NO6/c1-14(24-23(27)28-13-15-6-3-2-4-7-15)21(25)29-16-10-11-18-17-8-5-9-19(17)22(26)30-20(18)12-16/h2-4,6-7,10-12,14H,5,8-9,13H2,1H3,(H,24,27)
• InChIKey: FRBSRWBRSIOSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164240180
• PubChem CID: 3782123

理论计算性质

• Acid pKa: 12.771497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8736537
• LogD (pH = 7.4): 3.873652
• Log P: 3.8736537
• 摩尔折射率: 107.6525 cm^3
• 极化性: 41.962704 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds