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

• ChemBase编号: 549611
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1c(onc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C1OCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C19H19FN4O3/c1-11-9-14(13-5-4-12(20)10-15(13)22-11)18(25)21-7-6-17-23-19(27-24-17)16-3-2-8-26-16/h4-5,9-10,16H,2-3,6-8H2,1H3,(H,21,25)
• InChIKey: KGHHDZWVCBDMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.222765
• LogD (pH = 7.4): 2.224017
• Log P: 2.2240329
• 摩尔折射率: 96.3815 cm^3
• 极化性: 36.963978 Å^3
• 极化表面积: 90.14 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: 1.13
• LOG S: -2.87
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5