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

• ChemBase编号: 438030
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cc(=O)c2c([nH]1)cccc2)CC
• InChI: InChI=1S/C18H20N4O3/c1-3-7-17-20-16(21-25-17)11-22(4-2)18(24)14-10-15(23)12-8-5-6-9-13(12)19-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,23)
• InChIKey: DBAXCMQWQGLMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.264749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9397423
• LogD (pH = 7.4): 2.8869312
• Log P: 2.940466
• 摩尔折射率: 97.0962 cm^3
• 极化性: 34.82802 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.33
• LOG S: -3.27
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6