N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 730947
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(on1)CCC(=O)NCc1ncc(cc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1onc(n1)c1ccccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-3-14-8-9-15(21-12-14)13-22-18(25)10-11-19-23-20(24-27-19)16-6-4-5-7-17(16)26-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: NIOZISPJNNKOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.777092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9211102
• LogD (pH = 7.4): 2.9703677
• Log P: 2.971036
• 摩尔折射率: 112.177 cm^3
• 极化性: 39.11449 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.67
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8