2-(5-fluoro-2-methylphenyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 655934
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c12n(c(cn1)CNC(=O)Cc1c(ccc(c1)F)C)cccc2C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H18FN3O/c1-12-5-6-15(19)8-14(12)9-17(23)20-10-16-11-21-18-13(2)4-3-7-22(16)18/h3-8,11H,9-10H2,1-2H3,(H,20,23)
• InChIKey: XIQBDSMMVXYISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.700964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8653237
• LogD (pH = 7.4): 2.583967
• Log P: 2.62805
• 摩尔折射率: 88.7518 cm^3
• 极化性: 32.79274 Å^3
• 极化表面积: 46.4 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: 1
• Log P: 2.46
• LOG S: -3.57
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4