N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-8-carboxamide

• ChemBase编号: 615602
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)c2ncccc2ccc1
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cccc2c1nccc2)CC
• InChI: InChI=1S/C18H20N4O2/c1-3-7-16-20-15(21-24-16)12-22(4-2)18(23)14-10-5-8-13-9-6-11-19-17(13)14/h5-6,8-11H,3-4,7,12H2,1-2H3
• InChIKey: MGXNOCRAKXLLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-8-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-8-carboxamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-8-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0186713
• LogD (pH = 7.4): 3.019903
• Log P: 3.0199187
• 摩尔折射率: 92.0077 cm^3
• 极化性: 35.446598 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.43
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6