N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 573819
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c([nH]cc1C)C(NC(=O)Cc1cc(C(F)(F)F)ccc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-3-13(15-20-9-10(2)21-15)22-14(23)8-11-5-4-6-12(7-11)16(17,18)19/h4-7,9,13H,3,8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: GDFJKBPKCITNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.486805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2269838
• LogD (pH = 7.4): 2.790959
• Log P: 2.8074024
• 摩尔折射率: 80.562 cm^3
• 极化性: 29.997091 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.37
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6