benzyl N-[(1S)-5-amino-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}pentyl]carbamate

• ChemBase编号: 106284
• 分子式: C24H24F3N3O5
• 平均质量: 491.4596696
• 单一同位素质量: 491.16680554
• SMILES: NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H24F3N3O5/c25-24(26,27)18-13-21(31)35-20-12-16(9-10-17(18)20)29-22(32)19(8-4-5-11-28)30-23(33)34-14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,19H,4-5,8,11,14,28H2,(H,29,32)(H,30,33)/t19-/m0/s1
• InChIKey: KYVCCSDCAWVXDR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-5-amino-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}pentyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-5-amino-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}pentyl]carbamate
• 别名: Z-Lys-AFC; Z-K-AFC; Z-Lys-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105381
• PubChem CID: 25108506

理论计算性质

• Acid pKa: 12.440529
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3362555
• LogD (pH = 7.4): 0.7562472
• Log P: 3.3602362
• 摩尔折射率: 122.4719 cm^3
• 极化性: 45.793514 Å^3
• 极化表面积: 119.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true