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

• ChemBase编号: 396031
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2/c20-19(21,22)16-12-24(8-9-27-16)18(26)14-6-7-17-23-15(11-25(17)10-14)13-4-2-1-3-5-13/h1-7,10-11,16H,8-9,12H2
• InChIKey: VEHGVOOOEMDSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-2-(trifluoromethyl)morpholine
• 别名: 2-phenyl-6-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6995733
• LogD (pH = 7.4): 2.8839931
• Log P: 2.8869803
• 摩尔折射率: 93.7672 cm^3
• 极化性: 35.43878 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3