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

• ChemBase编号: 412808
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: C(=O)(Nc1cc(c(cc1)F)C)c1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21FN4O/c1-14-10-17(6-7-18(14)21)24-20(26)16-5-3-4-15(11-16)12-25(2)13-19-22-8-9-23-19/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: PABPDDJJLJSRPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.601407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4791636
• LogD (pH = 7.4): 3.2955797
• Log P: 3.3418202
• 摩尔折射率: 102.2862 cm^3
• 极化性: 37.806374 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6