N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 357630
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(n(ccn1)CC)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C17H21FN4O2/c1-3-22-11-10-19-15(22)12-21(2)16(23)8-9-20-17(24)13-6-4-5-7-14(13)18/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,24)
• InChIKey: CWWOVDYKXPLUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide
• 别名: N-{3-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27089494
• LogD (pH = 7.4): 0.7886554
• Log P: 0.80532324
• 摩尔折射率: 89.1888 cm^3
• 极化性: 33.30223 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7