1-(5-chloro-2-methylphenyl)-4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine

• ChemBase编号: 315159
• 分子式: C22H21ClFN3O2
• 平均质量: 413.8724432
• 单一同位素质量: 413.13063283
• SMILES: c1(C(=O)N2CCN(c3cc(ccc3C)Cl)CC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C22H21ClFN3O2/c1-15-2-5-17(23)13-20(15)26-8-10-27(11-9-26)22(28)21-14-19(25-29-21)12-16-3-6-18(24)7-4-16/h2-7,13-14H,8-12H2,1H3
• InChIKey: RBBZLZVYCMEILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.519821
• LogD (pH = 7.4): 4.5199018
• Log P: 4.5199027
• 摩尔折射率: 112.1737 cm^3
• 极化性: 41.218216 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.28
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4