N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 507956
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C17H22FN3O2/c1-3-23-11-17(6-4-7-17)10-19-16(22)14-15(18)21-8-5-12(2)9-13(21)20-14/h5,8-9H,3-4,6-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: UQHXHORUIPREGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.585138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0868347
• LogD (pH = 7.4): 2.0868876
• Log P: 2.0869136
• 摩尔折射率: 86.9672 cm^3
• 极化性: 32.29559 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6