N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 400346
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1c2OCCc2ccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C18H16N4O3/c1-11(18-21-16(22-25-18)13-5-3-8-19-10-13)20-17(23)14-6-2-4-12-7-9-24-15(12)14/h2-6,8,10-11H,7,9H2,1H3,(H,20,23)
• InChIKey: LWULGWYZBRFQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.825797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1752203
• LogD (pH = 7.4): 2.1809208
• Log P: 2.1809943
• 摩尔折射率: 102.1097 cm^3
• 极化性: 34.506207 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.5
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4