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

• ChemBase编号: 371166
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(onc1C(C)C)C1N(Cc2ccc(c3ncccc3)cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C21H24N4O/c1-15(2)20-23-21(26-24-20)19-7-5-13-25(19)14-16-8-10-17(11-9-16)18-6-3-4-12-22-18/h3-4,6,8-12,15,19H,5,7,13-14H2,1-2H3
• InChIKey: XGTPYVDYXBAAJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9349363
• LogD (pH = 7.4): 4.4585366
• Log P: 4.675561
• 摩尔折射率: 102.8758 cm^3
• 极化性: 40.549706 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.7
• LOG S: -3.04
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5