3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 459760
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H19ClN4O3/c1-9(2)14-17-15(23-19-14)11-4-3-7-20(11)13(21)6-5-10-8-12(16)18-22-10/h8-9,11H,3-7H2,1-2H3
• InChIKey: VOMOWUILEAPZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-pyrrolidinyl}-3-isopropyl-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): 2.729336
• LogD (pH = 7.4): 2.7293363
• Log P: 2.7293363
• 摩尔折射率: 86.5896 cm^3
• 极化性: 31.947796 Å^3
• 极化表面积: 85.26 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: 0.85
• LOG S: -2.4
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5