N-methyl-2-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 506434
• 分子式: C15H15F3N4O3
• 平均质量: 356.2998096
• 单一同位素质量: 356.10962502
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(CCc1nc(C(F)(F)F)on1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)CCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O3/c1-22(6-5-11-20-14(25-21-11)15(16,17)18)13(24)9-7-8-3-2-4-10(8)19-12(9)23/h7H,2-6H2,1H3,(H,19,23)
• InChIKey: KMAHSWNPDYLFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-methyl-2-oxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3118477
• LogD (pH = 7.4): 1.3117409
• Log P: 1.3118494
• 摩尔折射率: 83.4478 cm^3
• 极化性: 29.449518 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5