8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196511
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H25NO7/c1-27(2,3)35-26(31)28-23(16-8-6-5-7-9-16)25(30)33-18-11-13-20-19-12-10-17(32-4)14-21(19)24(29)34-22(20)15-18/h5-15,23H,1-4H3,(H,28,31)
• InChIKey: PWFGOIZYGIGUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164252421
• PubChem CID: 4365965

理论计算性质

• Acid pKa: 12.680496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.879314
• LogD (pH = 7.4): 4.879312
• Log P: 4.879314
• 摩尔折射率: 127.1253 cm^3
• 极化性: 50.74957 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 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