2-chloro-N-methyl-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)propanamide

• ChemBase编号: 234279
• 分子式: C13H14ClF3N2O2
• 平均质量: 322.7106696
• 单一同位素质量: 322.06959004
• SMILES: C(c1c(NC(=O)CN(C(=O)C(Cl)C)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)C(Cl)C)C
• InChI: InChI=1S/C13H14ClF3N2O2/c1-8(14)12(21)19(2)7-11(20)18-10-6-4-3-5-9(10)13(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,20)
• InChIKey: GQLDIJLGGGBPED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05267641
• PubChem SID: 164290189
• PubChem CID: 4598036

理论计算性质

• Acid pKa: 12.292832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3133054
• LogD (pH = 7.4): 2.3133004
• Log P: 2.3133056
• 摩尔折射率: 73.842 cm^3
• 极化性: 26.928024 Å^3
• 极化表面积: 49.41 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): 1.666

产品相关信息

• 纯度: 95%