N-({1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 563619
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1c1ccccc1)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-13(22)18-10-14-6-5-9-21(11-14)12-16-19-17(23-20-16)15-7-3-2-4-8-15/h2-4,6-8H,5,9-12H2,1H3,(H,18,22)
• InChIKey: APOQFBLLRFNMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.222459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9597275
• LogD (pH = 7.4): 1.6145672
• Log P: 1.6345081
• 摩尔折射率: 100.0917 cm^3
• 极化性: 34.05246 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: 0.55
• LOG S: -1.95
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5