5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 200871
• 分子式: C26H21NO7
• 平均质量: 459.44744
• 单一同位素质量: 459.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CCNC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H21NO7/c28-20-13-19(14-23-25(20)21(29)15-22(34-23)18-9-5-2-6-10-18)33-24(30)11-12-27-26(31)32-16-17-7-3-1-4-8-17/h1-10,13-15,28H,11-12,16H2,(H,27,31)
• InChIKey: WBIZZCXCYFHMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164256781
• PubChem CID: 5582012

理论计算性质

• Acid pKa: 8.121993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3955474
• LogD (pH = 7.4): 4.321825
• Log P: 4.3965745
• 摩尔折射率: 123.8236 cm^3
• 极化性: 47.34 Å^3
• 极化表面积: 111.16 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: Derivatives & analogs of Natural Compounds