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

• ChemBase编号: 374264
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C1(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C23H26FN3O2/c1-16-3-8-21(17(2)13-16)26-9-11-27(12-10-26)23(28)22-15-20(25-29-22)14-18-4-6-19(24)7-5-18/h3-8,13,22H,9-12,14-15H2,1-2H3
• InChIKey: CBNMERJCROUNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359511
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.486797
• LogD (pH = 7.4): 4.5043087
• Log P: 4.5045357
• 摩尔折射率: 111.6539 cm^3
• 极化性: 41.99401 Å^3
• 极化表面积: 45.14 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: 4.7
• LOG S: -5.01
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4