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

• ChemBase编号: 560743
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-12-15(13(2)23-20-12)11-22-10-6-9-16(22)18-19-17(21-24-18)14-7-4-3-5-8-14/h3-5,7-8,16H,6,9-11H2,1-2H3
• InChIKey: BWJORGHJOLPESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(3,5-dimethyl-4-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): 1.7046083
• LogD (pH = 7.4): 3.1557286
• Log P: 3.3434289
• 摩尔折射率: 103.037 cm^3
• 极化性: 34.819042 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: 2.7
• LOG S: -2.86
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4