2,2,2-trifluoroethyl N-(1-ethyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate

• ChemBase编号: 264750
• 分子式: C10H11F3N2O3
• 平均质量: 264.2011496
• 单一同位素质量: 264.07217688
• SMILES: n1(c(=O)ccc(c1)NC(=O)OCC(F)(F)F)CC
• Canonical SMILES: CCn1cc(ccc1=O)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O3/c1-2-15-5-7(3-4-8(15)16)14-9(17)18-6-10(11,12)13/h3-5H,2,6H2,1H3,(H,14,17)
• InChIKey: YLECTYGZMMGHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(1-ethyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(1-ethyl-6-oxopyridin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(1-ethyl-6-oxo-1,6-dihydropyridin-3-yl)carbamate

登记号

• MDL号: MFCD18785446
• PubChem SID: 164320660
• PubChem CID: 52908166

理论计算性质

• Acid pKa: 12.294229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.95438534
• LogD (pH = 7.4): 0.9543805
• Log P: 0.9543854
• 摩尔折射率: 57.7579 cm^3
• 极化性: 20.672358 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.08

产品相关信息

• 纯度: 95%