2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate

• ChemBase编号: 263254
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-11(18)17-10-3-1-2-8-6-16-5-4-9(8)10/h1-6H,7H2,(H,17,18)
• InChIKey: ADAHYTGBQZUPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(isoquinolin-5-yl)carbamate

登记号

• MDL号: MFCD12650265
• PubChem SID: 164319164
• PubChem CID: 43235124

理论计算性质

• Acid pKa: 12.710676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5041647
• LogD (pH = 7.4): 2.5564265
• Log P: 2.557148
• 摩尔折射率: 62.288 cm^3
• 极化性: 23.633312 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

• 熔点: 181 - 183°C
• 疏水性(logP): 2.587

产品相关信息

• 纯度: 95%