3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 649435
• 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)NCCCOc1cnccc1)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCCOc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-15-6-2-3-8-17(15)20-23-19(27-24-20)10-9-18(25)22-12-5-13-26-16-7-4-11-21-14-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: BKUFYEHEVAEQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.129117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4632266
• LogD (pH = 7.4): 2.5326488
• Log P: 2.5336282
• 摩尔折射率: 112.44 cm^3
• 极化性: 39.114155 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9