benzyl N-[(1S)-3-(methylsulfanyl)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propyl]carbamate

• ChemBase编号: 106286
• 分子式: C23H21F3N2O5S
• 平均质量: 494.4834496
• 单一同位素质量: 494.11232744
• SMILES: CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H21F3N2O5S/c1-34-10-9-18(28-22(31)32-13-14-5-3-2-4-6-14)21(30)27-15-7-8-16-17(23(24,25)26)12-20(29)33-19(16)11-15/h2-8,11-12,18H,9-10,13H2,1H3,(H,27,30)(H,28,31)/t18-/m0/s1
• InChIKey: HMFJFFZWRHEGOP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-3-(methylsulfanyl)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-3-(methylsulfanyl)-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}propyl]carbamate
• 别名: L-Met-AFC; L-M-AFC; L-Met-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105488
• PubChem CID: 25108508

理论计算性质

• Acid pKa: 12.3902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.143565
• LogD (pH = 7.4): 4.1435614
• Log P: 4.143565
• 摩尔折射率: 122.2484 cm^3
• 极化性: 45.507244 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true