N-[(4-fluorophenyl)methyl]-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 565351
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cn2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C17H16FN3O/c1-12-7-8-21-11-15(19-16(21)9-12)17(22)20(2)10-13-3-5-14(18)6-4-13/h3-9,11H,10H2,1-2H3
• InChIKey: IDJUFPXPYCJYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.81919
• LogD (pH = 7.4): 2.8239279
• Log P: 2.8239887
• 摩尔折射率: 84.3064 cm^3
• 极化性: 30.828905 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 2.85
• LOG S: -4.06
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3