N-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 825770
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15(26)22-18-11-9-16(10-12-18)14-25-13-5-8-19(25)21-23-20(24-27-21)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,22,26)
• InChIKey: XEGMMIWKRUBQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8447909
• LogD (pH = 7.4): 3.4913177
• Log P: 3.8530815
• 摩尔折射率: 116.7168 cm^3
• 极化性: 40.18873 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5