2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}propanamide

• ChemBase编号: 234692
• 分子式: C11H10ClF3N2O2
• 平均质量: 294.6575096
• 单一同位素质量: 294.03828991
• SMILES: c1(c(c(ccc1NC(=O)CNC(=O)C(Cl)C)F)F)F
• Canonical SMILES: CC(C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)Cl
• InChI: InChI=1S/C11H10ClF3N2O2/c1-5(12)11(19)16-4-8(18)17-7-3-2-6(13)9(14)10(7)15/h2-3,5H,4H2,1H3,(H,16,19)(H,17,18)
• InChIKey: UDEKLBHATAMXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}propanamide
• IUPAC传统名: 2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}propanamide
• 别名: 2-chloro-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}propanamide

登记号

• MDL号: MFCD05270865
• PubChem SID: 164290602
• PubChem CID: 3439494

理论计算性质

• Acid pKa: 8.105449
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6389337
• LogD (pH = 7.4): 1.5714216
• Log P: 1.6398869
• 摩尔折射率: 63.6208 cm^3
• 极化性: 23.255875 Å^3
• 极化表面积: 58.2 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: 128 - 130°C
• 疏水性(logP): 1.421

产品相关信息

• 纯度: 95%