2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 463404
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H18N4O2/c27-22(18-13-12-15-7-4-5-10-17(15)23-18)26-14-6-11-19(26)21-24-20(25-28-21)16-8-2-1-3-9-16/h1-5,7-10,12-13,19H,6,11,14H2
• InChIKey: JOAMGYIYQOXHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 摩尔折射率: 115.7322 cm^3
• 极化性: 41.406097 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3811593
• LogD (pH = 7.4): 4.3811636
• Log P: 4.3811636

Provided by Chembridge

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.28