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

• ChemBase编号: 106285
• 分子式: C21H17F3N2O5
• 平均质量: 434.3652896
• 单一同位素质量: 434.10895631
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C)OCc1ccccc1
• InChI: InChI=1S/C21H17F3N2O5/c1-12(25-20(29)30-11-13-5-3-2-4-6-13)19(28)26-14-7-8-15-16(21(22,23)24)10-18(27)31-17(15)9-14/h2-10,12H,11H2,1H3,(H,25,29)(H,26,28)/t12-/m0/s1
• InChIKey: FIUAODVKGWBWKE-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105933
• PubChem CID: 25108507

理论计算性质

• Acid pKa: 12.329106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.492137
• LogD (pH = 7.4): 3.4921322
• Log P: 3.492137
• 摩尔折射率: 105.1597 cm^3
• 极化性: 38.814022 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true