N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 832773
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nonc1C)OCCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCOc1nonc1C
• InChI: InChI=1S/C20H17N5O3/c1-13-20(25-28-24-13)27-11-10-22-19(26)16-12-18(14-6-8-21-9-7-14)23-17-5-3-2-4-15(16)17/h2-9,12H,10-11H2,1H3,(H,22,26)
• InChIKey: QUGBFEAMLQFVTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9607751
• LogD (pH = 7.4): 1.9791027
• Log P: 1.9793427
• 摩尔折射率: 102.3895 cm^3
• 极化性: 40.658916 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6