N-(2-fluoro-5-methylphenyl)-N'-{[2-(1H-imidazol-1-yl)phenyl]methyl}butanediamide

• ChemBase编号: 364993
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(c2c(CNC(=O)CCC(=O)Nc3c(ccc(c3)C)F)cccc2)cncc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncc1)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C21H21FN4O2/c1-15-6-7-17(22)18(12-15)25-21(28)9-8-20(27)24-13-16-4-2-3-5-19(16)26-11-10-23-14-26/h2-7,10-12,14H,8-9,13H2,1H3,(H,24,27)(H,25,28)
• InChIKey: XHWJRRGGDAZAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-{[2-(1H-imidazol-1-yl)phenyl]methyl}butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-{[2-(imidazol-1-yl)phenyl]methyl}succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[2-(1H-imidazol-1-yl)benzyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.958121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1214974
• LogD (pH = 7.4): 2.5639286
• Log P: 2.5963132
• 摩尔折射率: 116.3518 cm^3
• 极化性: 40.041588 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7