4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 195524
• 分子式: C26H28ClNO6S
• 平均质量: 518.02162
• 单一同位素质量: 517.1325863
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC
• InChI: InChI=1S/C26H28ClNO6S/c1-3-4-10-18-13-24(29)33-22-15-23(20(27)14-19(18)22)34-25(30)21(11-12-35-2)28-26(31)32-16-17-8-6-5-7-9-17/h5-9,13-15,21H,3-4,10-12,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: IWDQZPLEIOSPMB-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 4-butyl-6-chloro-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164251434
• PubChem CID: 16398597

理论计算性质

• Acid pKa: 12.325895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0864396
• LogD (pH = 7.4): 6.086435
• Log P: 6.0864396
• 摩尔折射率: 136.1931 cm^3
• 极化性: 53.174118 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 13
• 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