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

• ChemBase编号: 579781
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2S/c1-25-8-7-20-13(23)5-6-14-21-22-15(24-14)10-11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3,(H,20,23)
• InChIKey: QYPZTJAFLLLTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9469686
• LogD (pH = 7.4): 1.9469687
• Log P: 1.9469687
• 摩尔折射率: 91.2987 cm^3
• 极化性: 33.30129 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -5.55
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7