7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 197845
• 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@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C27H31NO6/c1-6-10-19-16-23(29)32-21-13-17(2)14-22(24(19)21)33-25(30)20(15-18-11-8-7-9-12-18)28-26(31)34-27(3,4)5/h7-9,11-14,16,20H,6,10,15H2,1-5H3,(H,28,31)/t20-/m0/s1
• InChIKey: XPVKOPSUFZTQPM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 7-methyl-2-oxo-4-propylchromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

登记号

• PubChem SID: 164253755
• PubChem CID: 16399048

理论计算性质

• Acid pKa: 13.177796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.885632
• LogD (pH = 7.4): 5.8856316
• Log P: 5.885632
• 摩尔折射率: 128.5518 cm^3
• 极化性: 49.96569 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds