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

• ChemBase编号: 395861
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C2ON=C(C2)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O4/c1-30-20-5-3-2-4-19(20)22(28)26-10-12-27(13-11-26)23(29)21-15-18(25-31-21)14-16-6-8-17(24)9-7-16/h2-9,21H,10-15H2,1H3
• InChIKey: CSKZJLHGAVJLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359482
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.508705
• LogD (pH = 7.4): 2.509954
• Log P: 2.50997
• 摩尔折射率: 112.4779 cm^3
• 极化性: 42.736572 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.06
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4