2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 826689
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N(Cc1ccncc1C)C)C
• InChI: InChI=1S/C17H19FN2O/c1-12-4-5-16(18)8-15(12)9-17(21)20(3)11-14-6-7-19-10-13(14)2/h4-8,10H,9,11H2,1-3H3
• InChIKey: XYIHOVAHJZWNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6521492
• LogD (pH = 7.4): 2.9223926
• Log P: 2.927749
• 摩尔折射率: 81.7357 cm^3
• 极化性: 30.772505 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.91
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4