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

• ChemBase编号: 224467
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-16(18-10-9-12-5-2-1-3-6-12)14-11-13-7-4-8-15(13)19-17(14)21/h1-3,5-6,11H,4,7-10H2,(H,18,20)(H,19,21)
• InChIKey: CHYBETBVHQTBBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280377
• PubChem CID: 51052399

理论计算性质

• Acid pKa: 10.96432
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5381993
• LogD (pH = 7.4): 1.5380983
• Log P: 1.5382032
• 摩尔折射率: 83.029 cm^3
• 极化性: 31.059917 Å^3
• 极化表面积: 58.2 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