4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide

• ChemBase编号: 363829
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1c(cc(o1)CN(C(=O)CCC(=O)c1ccc(cc1)F)C)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H18FN3O3/c1-24(13-17-12-18(23-27-17)14-8-10-22-11-9-14)20(26)7-6-19(25)15-2-4-16(21)5-3-15/h2-5,8-12H,6-7,13H2,1H3
• InChIKey: DUCZJJVVPZNVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.0061655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9584968
• LogD (pH = 7.4): 1.9632297
• Log P: 1.9632905
• 摩尔折射率: 97.7255 cm^3
• 极化性: 37.9348 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.6
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7