2-[4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholin-2-yl]ethan-1-ol

• ChemBase编号: 741190
• 分子式: C20H19F3N4O3
• 平均质量: 420.3850696
• 单一同位素质量: 420.14092515
• SMILES: n1c(noc1c1cnc(N2CC(OCC2)CCO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCC1OCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O3/c21-20(22,23)15-3-1-2-13(10-15)18-25-19(30-26-18)14-4-5-17(24-11-14)27-7-9-29-16(12-27)6-8-28/h1-5,10-11,16,28H,6-9,12H2
• InChIKey: RUFOEUMOEFLIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholin-2-yl]ethanol
• 别名: 2-[4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.887917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7469811
• LogD (pH = 7.4): 3.821837
• Log P: 3.822884
• 摩尔折射率: 125.6481 cm^3
• 极化性: 38.96971 Å^3
• 极化表面积: 84.51 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.32
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6