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

• ChemBase编号: 863432
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2onc(c2)CC)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-2-14-11-15(23-20-14)12-22-10-6-9-16(22)18-19-17(21-24-18)13-7-4-3-5-8-13/h3-5,7-8,11,16H,2,6,9-10,12H2,1H3
• InChIKey: OLJCLVZNELFYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(3-ethyl-5-isoxazolyl)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): 2.451544
• LogD (pH = 7.4): 3.6260974
• Log P: 3.7115014
• 摩尔折射率: 102.3917 cm^3
• 极化性: 34.89616 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: 2.77
• LOG S: -2.92
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5