4-oxo-3-phenoxy-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 181957
• 分子式: C28H25NO7
• 平均质量: 487.5006
• 单一同位素质量: 487.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-28(2,3)36-27(32)29-24(18-10-6-4-7-11-18)26(31)35-20-14-15-21-22(16-20)33-17-23(25(21)30)34-19-12-8-5-9-13-19/h4-17,24H,1-3H3,(H,29,32)
• InChIKey: ODUFAHFOQVUHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-phenoxy-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 4-oxo-3-phenoxychromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164237867
• PubChem CID: 3841465

理论计算性质

• Acid pKa: 12.566649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3381667
• LogD (pH = 7.4): 5.338164
• Log P: 5.3381667
• 摩尔折射率: 131.2384 cm^3
• 极化性: 51.015377 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 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