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

• ChemBase编号: 762936
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ncccc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1onc(c1)c1ccccn1)C)C
• InChI: InChI=1S/C21H17FN4O2/c1-13-9-17(16-7-6-14(22)10-19(16)24-13)21(27)26(2)12-15-11-20(25-28-15)18-5-3-4-8-23-18/h3-11H,12H2,1-2H3
• InChIKey: AZRLTAIIHZAVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.912095
• LogD (pH = 7.4): 2.9132237
• Log P: 2.9132383
• 摩尔折射率: 101.8264 cm^3
• 极化性: 40.51022 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4