4-fluoro-2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 752498
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)c(cc(cc1)F)O
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C15H15FN2O2/c1-10-8-17-6-5-11(10)9-18(2)15(20)13-4-3-12(16)7-14(13)19/h3-8,19H,9H2,1-2H3
• InChIKey: BHWHHLHUPOOJHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.189573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.496089
• LogD (pH = 7.4): 2.3559875
• Log P: 2.6386397
• 摩尔折射率: 74.624 cm^3
• 极化性: 27.593252 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -0.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3