6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 196595
• 分子式: C22H28ClNO6
• 平均质量: 437.91382
• 单一同位素质量: 437.1605153
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C22H28ClNO6/c1-7-13-9-19(25)28-17-11-18(15(23)10-14(13)17)29-20(26)16(8-12(2)3)24-21(27)30-22(4,5)6/h9-12,16H,7-8H2,1-6H3,(H,24,27)/t16-/m0/s1
• InChIKey: PADFKGPTMQWRAX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

登记号

• PubChem SID: 164252505
• PubChem CID: 1749210

理论计算性质

• Acid pKa: 12.38017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1294703
• LogD (pH = 7.4): 5.1294665
• Log P: 5.1294703
• 摩尔折射率: 112.769 cm^3
• 极化性: 44.238544 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

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