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

• ChemBase编号: 197088
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H23NO6/c1-14-12-19(25)29-18-13-16(10-11-17(14)18)28-21(26)20(15-8-6-5-7-9-15)24-22(27)30-23(2,3)4/h5-13,20H,1-4H3,(H,24,27)
• InChIKey: TUSGUALLNLNWOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252998
• PubChem CID: 3834549

理论计算性质

• Acid pKa: 12.8019285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.194412
• LogD (pH = 7.4): 4.194411
• Log P: 4.194412
• 摩尔折射率: 109.5536 cm^3
• 极化性: 42.683857 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