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

• ChemBase编号: 425302
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCO)cn2c(ncc2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2n(c1)ccn2)Cc1ccccc1F
• InChI: InChI=1S/C17H16FN3O2/c18-15-4-2-1-3-13(15)11-21(9-10-22)17(23)14-5-6-16-19-7-8-20(16)12-14/h1-8,12,22H,9-11H2
• InChIKey: KBXPWZDDXVLSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6082775
• LogD (pH = 7.4): 1.210308
• Log P: 1.2346148
• 摩尔折射率: 85.9295 cm^3
• 极化性: 31.545282 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5