3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196559
• 分子式: C31H31NO6
• 平均质量: 513.58094
• 单一同位素质量: 513.21513772
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-19-16-24-26(20(2)23(28(33)36-24)18-21-12-8-6-9-13-21)25(17-19)37-29(34)27(22-14-10-7-11-15-22)32-30(35)38-31(3,4)5/h6-17,27H,18H2,1-5H3,(H,32,35)
• InChIKey: NEYBIIGYSIQWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164252469
• PubChem CID: 3377442

理论计算性质

• Acid pKa: 12.875818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.6817565
• LogD (pH = 7.4): 6.6817555
• Log P: 6.6817565
• 摩尔折射率: 143.6479 cm^3
• 极化性: 55.864693 Å^3
• 极化表面积: 90.93 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