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

• ChemBase编号: 347368
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(nc(no1)C)[C@H]1N(Cc2nc(oc2)C(C)C)CCC1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-9(2)13-16-11(8-19-13)7-18-6-4-5-12(18)14-15-10(3)17-20-14/h8-9,12H,4-7H2,1-3H3/t12-/m0/s1
• InChIKey: AESDTIYGDIPZHA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[(2S)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-{(2S)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-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): 1.9149368
• LogD (pH = 7.4): 2.2266614
• Log P: 2.2325153
• 摩尔折射率: 74.8964 cm^3
• 极化性: 28.262625 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -0.41
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4