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

• ChemBase编号: 469945
• 分子式: C18H15F3N4O3S
• 平均质量: 424.3969096
• 单一同位素质量: 424.08169602
• SMILES: c1(nnc(o1)CCC(=O)NC(C(F)(F)F)c1cnccc1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H15F3N4O3S/c1-10(26)12-4-5-13(29-12)17-25-24-15(28-17)7-6-14(27)23-16(18(19,20)21)11-3-2-8-22-9-11/h2-5,8-9,16H,6-7H2,1H3,(H,23,27)
• InChIKey: YAARIXROFKVTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-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-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[5-(5-acetyl-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: 8.715236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2716848
• LogD (pH = 7.4): 1.3139987
• Log P: 1.3330157
• 摩尔折射率: 108.7909 cm^3
• 极化性: 36.73557 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -5.08
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 7