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

• ChemBase编号: 673085
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20N4O4/c22-15(11-9-10-3-1-4-12(10)19-16(11)23)18-7-6-14-20-17(25-21-14)13-5-2-8-24-13/h9,13H,1-8H2,(H,18,22)(H,19,23)
• InChIKey: IWVADSRCAQUEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-oxo-N-{2-[5-(tetrahydrofuran-2-yl)-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: 10.964226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3317673
• LogD (pH = 7.4): 0.33166057
• Log P: 0.3317688
• 摩尔折射率: 91.2806 cm^3
• 极化性: 33.607555 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.02
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5