8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 196126
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO6/c1-15(2)22(27-25(30)33-26(4,5)6)24(29)31-20-13-12-18-19(17-10-8-7-9-11-17)14-21(28)32-23(18)16(20)3/h7-15,22H,1-6H3,(H,27,30)/t22-/m0/s1
• InChIKey: OXNIERKEZVXOAL-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164252036
• PubChem CID: 1800130

理论计算性质

• Acid pKa: 12.935618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3614674
• LogD (pH = 7.4): 5.3614664
• Log P: 5.3614674
• 摩尔折射率: 132.9971 cm^3
• 极化性: 48.11849 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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