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

• ChemBase编号: 667689
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1C)C(NC(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• Canonical SMILES: Cc1noc(n1)C(NC(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C20H17N5O2/c1-12(20-23-13(2)25-27-20)22-19(26)16-11-18(14-7-9-21-10-8-14)24-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,22,26)
• InChIKey: MSBWCIUJSMVYMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.852717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6814415
• LogD (pH = 7.4): 2.6998932
• Log P: 2.7001348
• 摩尔折射率: 100.2357 cm^3
• 极化性: 39.981068 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4