N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methoxy-2-methylpropanamide

• ChemBase编号: 694630
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(nc([nH]1)CNC(=O)C(OC)(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: COC(C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)(C)C
• InChI: InChI=1S/C20H21FN4O2/c1-20(2,27-3)19(26)23-12-16-24-17(13-7-6-8-14(21)11-13)18(25-16)15-9-4-5-10-22-15/h4-11H,12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: XAHXOYTVNGTLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methoxy-2-methylpropanamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.898447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.583987
• LogD (pH = 7.4): 2.6106744
• Log P: 2.6111479
• 摩尔折射率: 99.383 cm^3
• 极化性: 40.741238 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6