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

• ChemBase编号: 645646
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(oc2C)c2sccc2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1onc(n1)C(C)C)c1cccs1
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)16-20-17(24-21-16)14-6-4-8-22(14)10-13-12(3)23-18(19-13)15-7-5-9-25-15/h5,7,9,11,14H,4,6,8,10H2,1-3H3
• InChIKey: GEJZARNEHRFHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-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): 3.31575
• LogD (pH = 7.4): 3.8580167
• Log P: 3.8720107
• 摩尔折射率: 107.5969 cm^3
• 极化性: 37.197186 Å^3
• 极化表面积: 68.19 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: 2.49
• LOG S: -2.93
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5