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

• ChemBase编号: 329010
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-17(14-11-13-7-4-8-15(13)21-18(14)25)20-10-9-16-22-19(26-23-16)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H,20,24)(H,21,25)
• InChIKey: BVZKYEIQBXVGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(5-phenyl-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-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-oxo-N-[2-(5-phenyl-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: 10.964285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8548915
• LogD (pH = 7.4): 1.8547847
• Log P: 1.854893
• 摩尔折射率: 108.2018 cm^3
• 极化性: 36.464478 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 1.34
• LOG S: -2.9
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5