N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 581246
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: c12n(c(cn1)CC(=O)NCC(c1ccc(C(F)(F)F)cc1)O)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C19H18F3N3O2/c1-12-3-2-8-25-15(10-24-18(12)25)9-17(27)23-11-16(26)13-4-6-14(7-5-13)19(20,21)22/h2-8,10,16,26H,9,11H2,1H3,(H,23,27)
• InChIKey: LIPINXYJGWHUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.643175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4251322
• LogD (pH = 7.4): 2.1681347
• Log P: 2.2194402
• 摩尔折射率: 95.4304 cm^3
• 极化性: 34.91798 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6