5-[1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 342741
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C(=O)(c1c(onc1C)C)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O3/c1-11-15(12(2)24-20-11)18(23)22-10-6-9-14(22)17-19-16(21-25-17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3
• InChIKey: KXLAPIWBFMELGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 2.660285
• LogD (pH = 7.4): 2.6602943
• Log P: 2.6602943
• 摩尔折射率: 103.3661 cm^3
• 极化性: 34.332005 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3