N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 510322
• 分子式: C18H17ClFN3O
• 平均质量: 345.7984832
• 单一同位素质量: 345.10441808
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)cc(n2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H17ClFN3O/c1-3-22(11-14-15(19)5-4-6-16(14)20)18(24)13-7-8-17-21-12(2)9-23(17)10-13/h4-10H,3,11H2,1-2H3
• InChIKey: GGPGVHUSPKVJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3674896
• LogD (pH = 7.4): 2.9963732
• Log P: 3.0169396
• 摩尔折射率: 93.7821 cm^3
• 极化性: 34.567905 Å^3
• 极化表面积: 37.61 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: 2.59
• LOG S: -3.93
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4