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

• ChemBase编号: 625516
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1CN(C(=O)Cn1c(ncc1)c1ccccc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-25(13-17-23-19(24-28-17)16-8-5-9-21-12-16)18(27)14-26-11-10-22-20(26)15-6-3-2-4-7-15/h2-12H,13-14H2,1H3
• InChIKey: CPOZRDDVJDEZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5501665
• LogD (pH = 7.4): 2.1227415
• Log P: 2.1418796
• 摩尔折射率: 124.5212 cm^3
• 极化性: 40.066967 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: 2.11
• LOG S: -3.73
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6