N-[2-(3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 855766
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C17H16FN3O/c1-12-10-21-11-14(5-6-16(21)20-12)17(22)19-8-7-13-3-2-4-15(18)9-13/h2-6,9-11H,7-8H2,1H3,(H,19,22)
• InChIKey: OISINYXDVJWMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2750435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.463976
• LogD (pH = 7.4): 2.0999928
• Log P: 2.1210723
• 摩尔折射率: 84.087 cm^3
• 极化性: 30.825686 Å^3
• 极化表面积: 46.4 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: 1
• Log P: 2.57
• LOG S: -3.56
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4