2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate

• ChemBase编号: 274814
• 分子式: C13H11F3N2O2
• 平均质量: 284.2338496
• 单一同位素质量: 284.07726226
• SMILES: c1(NC(=O)OCC(F)(F)F)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(Nc1cc(C)nc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c1-8-6-11(9-4-2-3-5-10(9)17-8)18-12(19)20-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
• InChIKey: GPFOGKFNGTYUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate

登记号

• MDL号: MFCD11099840
• PubChem SID: 164330724
• PubChem CID: 39871509

理论计算性质

• Acid pKa: 12.56896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9617198
• LogD (pH = 7.4): 3.072742
• Log P: 3.0743685
• 摩尔折射率: 66.5075 cm^3
• 极化性: 25.379553 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.465

产品相关信息

• 纯度: 95%