2-(2,3-dihydro-1-benzofuran-5-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 402153
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(c(nc2c(c1)CCC2)c1cc2c(OCC2)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H16N2O2/c18-17(20)13-9-10-2-1-3-14(10)19-16(13)12-4-5-15-11(8-12)6-7-21-15/h4-5,8-9H,1-3,6-7H2,(H2,18,20)
• InChIKey: HVUZGROBCXWDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-5-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-5-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(2,3-dihydro-1-benzofuran-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.51038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.375481
• LogD (pH = 7.4): 2.4027488
• Log P: 2.4031081
• 摩尔折射率: 79.9739 cm^3
• 极化性: 31.406347 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.47
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 2