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

• ChemBase编号: 362829
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c19-16-14(8-4-10-20-16)12-23-11-5-9-15(23)18-21-17(22-24-18)13-6-2-1-3-7-13/h1-4,6-8,10,15H,5,9,11-12H2,(H2,19,20)
• InChIKey: YOJAPPDTIQKJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4345325
• LogD (pH = 7.4): 2.980377
• Log P: 3.1348639
• 摩尔折射率: 104.7108 cm^3
• 极化性: 35.55095 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4