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

• ChemBase编号: 770418
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O/c1-13-16(25-10-3-2-7-17(25)24-13)12-18(26)23-9-8-14-5-4-6-15(11-14)19(20,21)22/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)
• InChIKey: WNKOUYIDKMMYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.7563853
• 摩尔折射率: 93.7732 cm^3
• 极化性: 34.242645 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.040316
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0358133
• LogD (pH = 7.4): 2.7305868

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1