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

• ChemBase编号: 183799
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)C)cc3)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H23NO6/c1-11(21-19(24)27-20(2,3)4)17(22)25-12-8-9-14-13-6-5-7-15(13)18(23)26-16(14)10-12/h8-11H,5-7H2,1-4H3,(H,21,24)
• InChIKey: BJFZLOCVCBQSME-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-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164239709
• PubChem CID: 3319464

理论计算性质

• Acid pKa: 12.7852745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2031403
• LogD (pH = 7.4): 3.2031386
• Log P: 3.2031403
• 摩尔折射率: 96.8455 cm^3
• 极化性: 37.9242 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 6
• 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