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

• ChemBase编号: 513723
• 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)N(Cc1nc(no1)c1ccncc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)17-20-9-10-24(17)13(3)18(25)23(4)11-15-21-16(22-26-15)14-5-7-19-8-6-14/h5-10,12-13H,11H2,1-4H3
• InChIKey: DSWWTUREYZZEOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98272175
• LogD (pH = 7.4): 1.8729467
• Log P: 2.0086672
• 摩尔折射率: 107.5556 cm^3
• 极化性: 37.107796 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6