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

• ChemBase编号: 626912
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1ccnc1c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)10-17-21-16(22-25-17)11-23-9-8-19-18(23)14-4-6-15(7-5-14)20-13(3)24/h4-9,12H,10-11H2,1-3H3,(H,20,24)
• InChIKey: LAXRYLAYWWMEFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4351273
• LogD (pH = 7.4): 3.0159328
• Log P: 3.036119
• 摩尔折射率: 106.8307 cm^3
• 极化性: 36.041145 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6