2-(furan-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 654303
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: c1(c(nc2c(c1)CCC2)c1cocc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1cocc1
• InChI: InChI=1S/C13H12N2O2/c14-13(16)10-6-8-2-1-3-11(8)15-12(10)9-4-5-17-7-9/h4-7H,1-3H2,(H2,14,16)
• InChIKey: WUDWIKJZZZAYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(furan-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(3-furyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.367506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6554
• LogD (pH = 7.4): 1.6610638
• Log P: 1.6611364
• 摩尔折射率: 62.7145 cm^3
• 极化性: 24.724298 Å^3
• 极化表面积: 69.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.25
• 极化表面积: 69.12 Å^2
• 可自由旋转的化学键: 2