N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 740182
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: n1c(C(=O)NC(c2onc(c2)CC)C)ccc2c1c(F)ccc2
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H16FN3O2/c1-3-12-9-15(23-21-12)10(2)19-17(22)14-8-7-11-5-4-6-13(18)16(11)20-14/h4-10H,3H2,1-2H3,(H,19,22)
• InChIKey: OXDOQPKIDQCHQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9912667
• LogD (pH = 7.4): 2.9912698
• Log P: 2.9912698
• 摩尔折射率: 83.3681 cm^3
• 极化性: 32.312088 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.65
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4