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

• ChemBase编号: 197810
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-23(16-15-21-22(17-24(31)35-26(18)21)19-11-7-5-8-12-19)34-27(32)25(20-13-9-6-10-14-20)30-28(33)36-29(2,3)4/h5-17,25H,1-4H3,(H,30,33)
• InChIKey: WHCNCCJGQQSKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164253720
• PubChem CID: 3352288

理论计算性质

• Acid pKa: 12.749381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8416376
• LogD (pH = 7.4): 5.8416357
• Log P: 5.8416376
• 摩尔折射率: 143.8655 cm^3
• 极化性: 52.175373 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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