3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 541597
• 分子式: C19H17F3N4O3
• 平均质量: 406.3584896
• 单一同位素质量: 406.12527508
• SMILES: C(C(F)(F)F)(NC(=O)CCc1nnc(o1)COc1ccccc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C19H17F3N4O3/c20-19(21,22)18(14-8-4-5-11-23-14)24-15(27)9-10-16-25-26-17(29-16)12-28-13-6-2-1-3-7-13/h1-8,11,18H,9-10,12H2,(H,24,27)
• InChIKey: CRAKDMFLTZJGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -4.95

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 8.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7059939
• LogD (pH = 7.4): 1.6794691
• Log P: 1.7146399
• 摩尔折射率: 96.5682 cm^3
• 极化性: 36.048203 Å^3
• 极化表面积: 90.14 Å^2