3-({2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 432990
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(oc1C)c1sccc1)c1n(Cc2nc(on2)C(C)C)ccn1
• Canonical SMILES: Cc1oc(nc1c1nccn1Cc1noc(n1)C(C)C)c1cccs1
• InChI: InChI=1S/C17H17N5O2S/c1-10(2)16-19-13(21-24-16)9-22-7-6-18-15(22)14-11(3)23-17(20-14)12-5-4-8-25-12/h4-8,10H,9H2,1-3H3
• InChIKey: RRJMBRBQYAGRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-({2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-isopropyl-3-({2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.670989
• LogD (pH = 7.4): 3.7481573
• Log P: 3.7492504
• 摩尔折射率: 114.8712 cm^3
• 极化性: 36.063156 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5