N-(3-fluoro-2-methylphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetamide

• ChemBase编号: 383248
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: n1c([nH]cc1C)CN(CC(=O)Nc1c(c(F)ccc1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CC(=O)Nc1cccc(c1C)F
• InChI: InChI=1S/C15H19FN4O/c1-10-7-17-14(18-10)8-20(3)9-15(21)19-13-6-4-5-12(16)11(13)2/h4-7H,8-9H2,1-3H3,(H,17,18)(H,19,21)
• InChIKey: LXSUCXUPETVSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.1187525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86621815
• LogD (pH = 7.4): 1.5463582
• Log P: 1.5691177
• 摩尔折射率: 81.0935 cm^3
• 极化性: 30.030544 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5