2-(4-fluorophenyl)-N-(1-methoxybutan-2-yl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 678375
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H20FN3O2/c1-3-16(12-25-2)21-19(24)14-6-9-18-22-17(11-23(18)10-14)13-4-7-15(20)8-5-13/h4-11,16H,3,12H2,1-2H3,(H,21,24)
• InChIKey: DWKGZQCDPKQYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(1-methoxybutan-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(1-methoxybutan-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[1-(methoxymethyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.31199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7104268
• LogD (pH = 7.4): 2.8986995
• Log P: 2.9017653
• 摩尔折射率: 94.8784 cm^3
• 极化性: 36.616905 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: 2.68
• LOG S: -3.98
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6