7-fluoro-N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 662912
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N(C(c1nocc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C17H16FN3O2/c1-10-8-14(13-5-4-12(18)9-16(13)19-10)17(22)21(3)11(2)15-6-7-23-20-15/h4-9,11H,1-3H3
• InChIKey: HTIIATSWAOYWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N-(1-isoxazol-3-ylethyl)-N,2-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4410992
• LogD (pH = 7.4): 2.4422054
• Log P: 2.4422197
• 摩尔折射率: 83.6853 cm^3
• 极化性: 32.305477 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: 2.04
• LOG S: -3.22
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3