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

• ChemBase编号: 584506
• 分子式: C17H15F3N4O2S
• 平均质量: 396.3868096
• 单一同位素质量: 396.0867814
• SMILES: c1(nnc(o1)CCC(=O)NC(C(F)(F)F)c1cnccc1)c1sc(cc1)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C17H15F3N4O2S/c1-10-4-5-12(27-10)16-24-23-14(26-16)7-6-13(25)22-15(17(18,19)20)11-3-2-8-21-9-11/h2-5,8-9,15H,6-7H2,1H3,(H,22,25)
• InChIKey: LIZJKDYEWCXBPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.894845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2275496
• LogD (pH = 7.4): 2.2758224
• Log P: 2.2887895
• 摩尔折射率: 103.6603 cm^3
• 极化性: 34.680527 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.57
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6