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

• ChemBase编号: 708746
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)c1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H16FN5O2/c1-12-9-16(15-5-4-14(21)10-17(15)24-12)20(27)23-8-6-18-25-19(26-28-18)13-3-2-7-22-11-13/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)
• InChIKey: GVEYSWQVKQGGMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.042589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5063365
• LogD (pH = 7.4): 2.5133007
• Log P: 2.51339
• 摩尔折射率: 111.2716 cm^3
• 极化性: 38.974728 Å^3

Provided by Chembridge

• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.75