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

• ChemBase编号: 401366
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C18H18FN3O2/c1-12-7-8-15-21-16(17(19)22(15)11-12)18(23)20-10-9-13-5-3-4-6-14(13)24-2/h3-8,11H,9-10H2,1-2H3,(H,20,23)
• InChIKey: JATQPDJTADIHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.619918
• LogD (pH = 7.4): 2.6200395
• Log P: 2.6200666
• 摩尔折射率: 90.5824 cm^3
• 极化性: 33.366585 Å^3
• 极化表面积: 55.63 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: 2.67
• LOG S: -3.87
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5