N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 711022
• 分子式: C17H15F2N3O2
• 平均质量: 331.3167064
• 单一同位素质量: 331.11323318
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C17H15F2N3O2/c1-10-8-22-9-12(3-4-15(22)21-10)17(23)20-7-11-5-13(18)16(24-2)14(19)6-11/h3-6,8-9H,7H2,1-2H3,(H,20,23)
• InChIKey: JRLPANDSWNSZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(3,5-difluoro-4-methoxybenzyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1615878
• LogD (pH = 7.4): 1.7964463
• Log P: 1.8174417
• 摩尔折射率: 86.0116 cm^3
• 极化性: 31.269875 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4