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

• ChemBase编号: 428358
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-11-16(20-24-18-11)14-8-5-9-21(14)17(22)13-10-15(23-19-13)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3
• InChIKey: JSJAJNQURICIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• 别名: 3-methyl-4-{1-[(5-phenyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7327746
• LogD (pH = 7.4): 1.7327746
• Log P: 1.7327746
• 摩尔折射率: 87.3523 cm^3
• 极化性: 33.237267 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: 0.2
• LOG S: -3.05
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3