3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 388184
• 分子式: C21H18FN3O4
• 平均质量: 395.3837232
• 单一同位素质量: 395.12813429
• SMILES: N1(C(=O)c2noc(c2)COc2ccccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1noc(c1)COc1ccccc1
• InChI: InChI=1S/C21H18FN3O4/c22-15-8-6-14(7-9-15)19-20(26)23-10-11-25(19)21(27)18-12-17(29-24-18)13-28-16-4-2-1-3-5-16/h1-9,12,19H,10-11,13H2,(H,23,26)
• InChIKey: HFZHQVBFVAJWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.403617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.31076
• LogD (pH = 7.4): 2.3107562
• Log P: 2.31076
• 摩尔折射率: 102.3619 cm^3
• 极化性: 38.450443 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.77
• LOG S: -3.19
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5