N-[2-(pyridin-3-yloxy)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 577667
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: C(=O)(c1cc2c(OCC2)cc1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCCOc1cccnc1
• InChI: InChI=1S/C16H16N2O3/c19-16(13-3-4-15-12(10-13)5-8-21-15)18-7-9-20-14-2-1-6-17-11-14/h1-4,6,10-11H,5,7-9H2,(H,18,19)
• InChIKey: IYZAXJIRXUQBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[2-(3-pyridinyloxy)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.072349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.286874
• LogD (pH = 7.4): 1.355193
• Log P: 1.3561566
• 摩尔折射率: 78.2012 cm^3
• 极化性: 29.77794 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5