3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 197340
• 分子式: C33H27NO6
• 平均质量: 533.57058
• 单一同位素质量: 533.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H27NO6/c1-22-27-18-17-26(20-29(27)40-31(35)28(22)19-23-11-5-2-6-12-23)39-32(36)30(25-15-9-4-10-16-25)34-33(37)38-21-24-13-7-3-8-14-24/h2-18,20,30H,19,21H2,1H3,(H,34,37)
• InChIKey: QMHGGBBMGWDHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164253250
• PubChem CID: 3616168

理论计算性质

• Acid pKa: 12.717427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.8388486
• LogD (pH = 7.4): 6.8388467
• Log P: 6.8388486
• 摩尔折射率: 149.4137 cm^3
• 极化性: 58.163425 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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