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

• ChemBase编号: 662258
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)C1CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-23(11-18-20-12(2)25-22-18)19(24)15-10-17(13-8-9-13)21-16-7-5-4-6-14(15)16/h4-7,10,13H,3,8-9,11H2,1-2H3
• InChIKey: JSGDFIGZVLIDJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8651679
• LogD (pH = 7.4): 2.866616
• Log P: 2.8666346
• 摩尔折射率: 94.7705 cm^3
• 极化性: 36.481285 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: 2.17
• LOG S: -3.75
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4