N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 625711
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H18FN3O2/c1-11-14(12(2)24-22-11)6-4-10-20-18(23)16-9-8-13-5-3-7-15(19)17(13)21-16/h3,5,7-9H,4,6,10H2,1-2H3,(H,20,23)
• InChIKey: ABEFPFQKKFIFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.02684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8868947
• LogD (pH = 7.4): 2.8869483
• Log P: 2.886949
• 摩尔折射率: 88.9506 cm^3
• 极化性: 34.074677 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.85
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5