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

• ChemBase编号: 625471
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C20H20FN3O2/c21-17-4-1-15(2-5-17)18-13-24-12-16(3-6-19(24)23-18)20(25)22-11-14-7-9-26-10-8-14/h1-6,12-14H,7-11H2,(H,22,25)
• InChIKey: SLNXFIWXKQNAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.240325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2393446
• LogD (pH = 7.4): 2.4283493
• Log P: 2.4314303
• 摩尔折射率: 98.1856 cm^3
• 极化性: 37.730976 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: 2.23
• LOG S: -3.68
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4