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

• ChemBase编号: 419260
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-12-18-14(11-22-12)10-21-9-5-8-15(21)17-19-16(20-23-17)13-6-3-2-4-7-13/h2-4,6-7,11,15H,5,8-10H2,1H3
• InChIKey: ZXTVCWRWBYKOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-pyrrolidinyl}-3-phenyl-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): 2.2318795
• LogD (pH = 7.4): 2.871202
• Log P: 2.8902235
• 摩尔折射率: 96.4817 cm^3
• 极化性: 33.05623 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: 1.87
• LOG S: -2.05
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4