6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 198001
• 分子式: C21H26ClNO6
• 平均质量: 423.88724
• 单一同位素质量: 423.14486524
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26ClNO6/c1-7-12-8-17(24)27-15-10-16(14(22)9-13(12)15)28-19(25)18(11(2)3)23-20(26)29-21(4,5)6/h8-11,18H,7H2,1-6H3,(H,23,26)/t18-/m0/s1
• InChIKey: ZWBZYIDDUCKFIJ-SFHVURJKSA-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}-3-methylbutanoate
• IUPAC传统名: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164253911
• PubChem CID: 1752169

理论计算性质

• Acid pKa: 12.301878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7628555
• LogD (pH = 7.4): 4.7628508
• Log P: 4.7628555
• 摩尔折射率: 108.091 cm^3
• 极化性: 42.407417 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: true

分子性质

产品相关信息

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