1-(4-fluorophenyl)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 390269
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C21H21FN4O3/c1-15-2-7-18(13-23-15)28-14-19-12-20(24-29-19)21(27)26-10-8-25(9-11-26)17-5-3-16(22)4-6-17/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: JSQWXVQRANAOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-(4-fluorophenyl)-4-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• LogD (pH = 7.4): 2.2996278
• Log P: 2.3030765
• 摩尔折射率: 106.1527 cm^3
• 极化性: 39.234566 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0934277

Provided by Chembridge

• Log P: 1.95
• LOG S: -5.71
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0