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

• ChemBase编号: 224402
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H20N2O3/c1-23-16-8-3-2-5-12(16)9-10-19-17(21)14-11-13-6-4-7-15(13)20-18(14)22/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: VRTYPPFSOGZEFT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280312
• PubChem CID: 51052356

理论计算性质

• Acid pKa: 10.964311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.380528
• LogD (pH = 7.4): 1.380427
• Log P: 1.380532
• 摩尔折射率: 89.4922 cm^3
• 极化性: 33.580994 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 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