3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 589205
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2cc(no2)O)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C18H18N4O4/c23-15-11-13(25-20-15)8-9-16(24)22-10-4-7-14(22)18-19-17(21-26-18)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2,(H,20,23)
• InChIKey: FPZISDUBHFFUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-oxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}-3-isoxazolol

理论计算性质

JChem

• Log P: 2.876381
• 摩尔折射率: 104.6032 cm^3
• 极化性: 35.326855 Å^3
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.750332
• LogD (pH = 7.4): 1.4898478

Provided by Chembridge

• Log P: 2.01
• LOG S: -3.5
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1