3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 552721
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ccc(C(F)(F)F)cc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-30-20(16-5-3-2-4-6-16)21-28-27-19(31-21)12-11-18(29)26-14-13-15-7-9-17(10-8-15)22(23,24)25/h2-10,20H,11-14H2,1H3,(H,26,29)
• InChIKey: QUDBQWHBDSSPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.703147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.095702
• LogD (pH = 7.4): 3.0957017
• Log P: 3.095702
• 摩尔折射率: 109.6298 cm^3
• 极化性: 40.504433 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -6.45
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8