4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 752116
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(onc1CN1CC(C1)c1ccncc1)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1CC(C1)c1ccncc1)(C)C
• InChI: InChI=1S/C15H20N4O/c1-15(2,3)14-17-13(18-20-14)10-19-8-12(9-19)11-4-6-16-7-5-11/h4-7,12H,8-10H2,1-3H3
• InChIKey: LDLLDODVZKZUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0790353
• LogD (pH = 7.4): 2.4756007
• Log P: 2.4839816
• 摩尔折射率: 78.1215 cm^3
• 极化性: 29.502232 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.34
• LOG S: -0.02
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4