2-(2,4-dimethoxyphenyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 631650
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C17H18N2O3/c1-21-11-6-7-12(15(9-11)22-2)16-13(17(18)20)8-10-4-3-5-14(10)19-16/h6-9H,3-5H2,1-2H3,(H2,18,20)
• InChIKey: PCTVZSDNAWNLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(2,4-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2001343
• LogD (pH = 7.4): 2.2054799
• Log P: 2.2055483
• 摩尔折射率: 83.1275 cm^3
• 极化性: 32.889503 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.07
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4