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

• ChemBase编号: 744258
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O2/c17-13-4-1-11(2-5-13)14-10-20-9-12(3-6-15(20)19-14)16(22)18-7-8-21/h1-6,9-10,21H,7-8H2,(H,18,22)
• InChIKey: WZXFLMPJHMVFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1277084
• LogD (pH = 7.4): 1.3164655
• Log P: 1.3195415
• 摩尔折射率: 81.1844 cm^3
• 极化性: 31.028456 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: 1.3
• LOG S: -2.49
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4