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

• ChemBase编号: 196368
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C26H29NO6/c1-6-10-18-15-21(28)31-19-13-16(2)14-20(22(18)19)32-24(29)23(17-11-8-7-9-12-17)27-25(30)33-26(3,4)5/h7-9,11-15,23H,6,10H2,1-5H3,(H,27,30)
• InChIKey: CXJRHHIKSUTNEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252278
• PubChem CID: 3741342

理论计算性质

• Acid pKa: 12.973002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.596971
• LogD (pH = 7.4): 5.5969696
• Log P: 5.596971
• 摩尔折射率: 123.7968 cm^3
• 极化性: 48.1231 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