N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylquinoline-3-carboxamide

• ChemBase编号: 582294
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc2c(nc1)cccc2)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H20N4O2/c1-2-23(12-17-21-18(25-22-17)13-7-5-8-13)19(24)15-10-14-6-3-4-9-16(14)20-11-15/h3-4,6,9-11,13H,2,5,7-8,12H2,1H3
• InChIKey: UUQYCULSGJYXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0848105
• LogD (pH = 7.4): 3.0861292
• Log P: 3.0861459
• 摩尔折射率: 94.78 cm^3
• 极化性: 36.558033 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.15
• LOG S: -3.49
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5