2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 732141
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1CCNC(=O)CC1c2c(CC1)cccc2)c1cnccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-18(12-15-8-7-14-4-1-2-6-17(14)15)22-11-9-19-23-20(24-26-19)16-5-3-10-21-13-16/h1-6,10,13,15H,7-9,11-12H2,(H,22,25)
• InChIKey: KVDDANLLPJCXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.267591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.83972
• LogD (pH = 7.4): 2.8454325
• Log P: 2.845506
• 摩尔折射率: 108.9824 cm^3
• 极化性: 37.70646 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6