N-(5-fluoro-2-methylphenyl)-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 832317
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: C(=O)(Nc1cc(ccc1C)F)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccc(c1)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C23H24FN3O/c1-16-10-11-20(24)14-22(16)26-23(28)19-8-6-7-18(13-19)15-27(3)17(2)21-9-4-5-12-25-21/h4-14,17H,15H2,1-3H3,(H,26,28)
• InChIKey: KYMSZNHYFRGPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• 别名: N-(5-fluoro-2-methylphenyl)-3-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.446285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.412609
• LogD (pH = 7.4): 4.7019033
• Log P: 4.8196874
• 摩尔折射率: 111.8192 cm^3
• 极化性: 41.93241 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.31
• LOG S: -3.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6