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

• ChemBase编号: 675626
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: n1c(onc1CNC(=O)c1cc(nc2c1cccc2)c1ccncc1)C1CC1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H17N5O2/c27-20(23-12-19-25-21(28-26-19)14-5-6-14)16-11-18(13-7-9-22-10-8-13)24-17-4-2-1-3-15(16)17/h1-4,7-11,14H,5-6,12H2,(H,23,27)
• InChIKey: FBNPLILLGWGKQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8721395
• LogD (pH = 7.4): 2.8905945
• Log P: 2.890836
• 摩尔折射率: 103.141 cm^3
• 极化性: 41.09219 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5