2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 766672
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N6O2/c1-12(2)17-20-9-10-24(17)13(3)18(25)21-8-6-15-22-16(23-26-15)14-5-4-7-19-11-14/h4-5,7,9-13H,6,8H2,1-3H3,(H,21,25)
• InChIKey: GXPPJSHFFBLOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.790942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93266106
• LogD (pH = 7.4): 1.8280581
• Log P: 1.9638606
• 摩尔折射率: 107.3583 cm^3
• 极化性: 37.110046 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.87
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7