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

• ChemBase编号: 606328
• 分子式: C21H16FN3O2
• 平均质量: 361.3690432
• 单一同位素质量: 361.12265499
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H16FN3O2/c22-17-6-3-15(4-7-17)19-13-25-12-16(5-10-20(25)24-19)21(27)23-11-14-1-8-18(26)9-2-14/h1-10,12-13,26H,11H2,(H,23,27)
• InChIKey: DVQHPNRKQYXGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(4-hydroxybenzyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.489089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2390516
• LogD (pH = 7.4): 3.4239802
• Log P: 3.4305513
• 摩尔折射率: 101.4856 cm^3
• 极化性: 38.751637 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 3.14
• LOG S: -3.94
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4