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

• ChemBase编号: 197822
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO6/c1-7-13-10-16(22)25-14-8-11(2)9-15(17(13)14)26-18(23)12(3)21-19(24)27-20(4,5)6/h8-10,12H,7H2,1-6H3,(H,21,24)/t12-/m0/s1
• InChIKey: NTLQJUPASABMIE-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253732
• PubChem CID: 1751966

理论计算性质

• Acid pKa: 13.069801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.784737
• LogD (pH = 7.4): 3.7847362
• Log P: 3.784737
• 摩尔折射率: 99.3318 cm^3
• 极化性: 38.569176 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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