N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(5-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 567379
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n1(c2c(CNC(=O)Cc3c(ccc(c3)F)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H19FN4O/c1-15-8-9-18(23)11-17(15)12-21(28)25-13-16-5-4-10-24-22(16)27-14-26-19-6-2-3-7-20(19)27/h2-11,14H,12-13H2,1H3,(H,25,28)
• InChIKey: QSMUKZWWABIORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(5-fluoro-2-methylphenyl)acetamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.806049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8083403
• LogD (pH = 7.4): 3.9507735
• Log P: 3.9530017
• 摩尔折射率: 116.0154 cm^3
• 极化性: 41.0846 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5