4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 791464
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c1-9-2-3-12-18-10(7-20(12)6-9)13(21)19-4-5-22-11(8-19)14(15,16)17/h2-3,6-7,11H,4-5,8H2,1H3
• InChIKey: QDBKRNTZCPXCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(trifluoromethyl)morpholine
• 别名: 6-methyl-2-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7442772
• LogD (pH = 7.4): 1.7530632
• Log P: 1.7531765
• 摩尔折射率: 73.6722 cm^3
• 极化性: 26.521591 Å^3

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.34