N-ethyl-N-[(2-fluorophenyl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 401787
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]c(=O)[nH]1)Cc1ccccc1F
• InChI: InChI=1S/C13H14FN3O2/c1-2-17(8-9-5-3-4-6-10(9)14)12(18)11-7-15-13(19)16-11/h3-7H,2,8H2,1H3,(H2,15,16,19)
• InChIKey: TVKYQBRIABKZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(2-fluorophenyl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(2-fluorophenyl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-ethyl-N-(2-fluorobenzyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1240478
• LogD (pH = 7.4): 1.116611
• Log P: 1.1241438
• 摩尔折射率: 68.8431 cm^3
• 极化性: 25.528849 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.02
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4