4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196104
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C27H31NO6/c1-6-7-11-19-16-22(29)32-20-14-17(2)15-21(23(19)20)33-25(30)24(18-12-9-8-10-13-18)28-26(31)34-27(3,4)5/h8-10,12-16,24H,6-7,11H2,1-5H3,(H,28,31)
• InChIKey: GZAJSMVAHJOTDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252014
• PubChem CID: 3749841

理论计算性质

• Acid pKa: 12.915147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0415397
• LogD (pH = 7.4): 6.0415382
• Log P: 6.0415397
• 摩尔折射率: 128.3978 cm^3
• 极化性: 49.961857 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