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

• ChemBase编号: 440163
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: N1(C(=O)c2noc(c2)C(C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H18FN3O3/c1-10(2)14-9-13(20-24-14)17(23)21-8-7-19-16(22)15(21)11-3-5-12(18)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3,(H,19,22)
• InChIKey: YQNNRVKUUGMPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9110136
• LogD (pH = 7.4): 1.9110119
• Log P: 1.9110137
• 摩尔折射率: 85.5539 cm^3
• 极化性: 31.80967 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.42
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3