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

• ChemBase编号: 635204
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(c(nc2c(c1)CCC2)CCOCc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1CCOCc1ccccc1
• InChI: InChI=1S/C18H20N2O2/c19-18(21)15-11-14-7-4-8-16(14)20-17(15)9-10-22-12-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H2,19,21)
• InChIKey: BGTASQSPOIULQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3092186
• LogD (pH = 7.4): 2.4051743
• Log P: 2.4065497
• 摩尔折射率: 85.7938 cm^3
• 极化性: 32.631527 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.92
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 6