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

• ChemBase编号: 196921
• 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)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-5-9-19-14-22(28)33-24-17(4)21(13-12-20(19)24)32-25(29)23(16(2)3)27-26(30)31-15-18-10-7-6-8-11-18/h6-8,10-14,16,23H,5,9,15H2,1-4H3,(H,27,30)/t23-/m0/s1
• InChIKey: YMTDSAMLFUTTDH-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164252831
• PubChem CID: 1749921

理论计算性质

• Acid pKa: 12.980408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7873144
• LogD (pH = 7.4): 5.7873135
• Log P: 5.7873144
• 摩尔折射率: 123.7354 cm^3
• 极化性: 48.123165 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