N-[(2-methoxyphenyl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 224437
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C17H18N2O3/c1-22-15-8-3-2-5-12(15)10-18-16(20)13-9-11-6-4-7-14(11)19-17(13)21/h2-3,5,8-9H,4,6-7,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: XAVRQVWXPCFFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

登记号

• PubChem SID: 164280347
• PubChem CID: 51052380

理论计算性质

• Acid pKa: 10.9642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.091868
• LogD (pH = 7.4): 1.0917658
• Log P: 1.0918708
• 摩尔折射率: 84.7372 cm^3
• 极化性: 31.739975 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds