7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 660927
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C17H17FN4O3/c1-10-7-13(12-4-3-11(18)8-14(12)20-10)17(23)19-6-5-16-21-15(9-24-2)22-25-16/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: JPOZXCQCZWQQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.67298
• LogD (pH = 7.4): 1.6742318
• Log P: 1.6742477
• 摩尔折射率: 89.0952 cm^3
• 极化性: 34.017017 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.82
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6