7-fluoro-N,2-dimethyl-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 589111
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: c1(C(=O)N(Cc2oncc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1ccno1)C)C
• InChI: InChI=1S/C16H14FN3O2/c1-10-7-14(13-4-3-11(17)8-15(13)19-10)16(21)20(2)9-12-5-6-18-22-12/h3-8H,9H2,1-2H3
• InChIKey: IEHSBYOHPNVJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-(5-isoxazolylmethyl)-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7108499
• LogD (pH = 7.4): 1.7119703
• Log P: 1.7119846
• 摩尔折射率: 79.5911 cm^3
• 极化性: 30.470032 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.08
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3