N-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 672589
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1onc(c1)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c1-11-8-14(25-21-11)9-16(23)22-7-6-19-10-15(22)17(24)20-13-4-2-12(18)3-5-13/h2-5,8,15,19H,6-7,9-10H2,1H3,(H,20,24)
• InChIKey: IQHUDKGHHRRWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[(3-methyl-5-isoxazolyl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.384589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.173963
• LogD (pH = 7.4): 0.23183538
• Log P: 0.3983354
• 摩尔折射率: 89.9712 cm^3
• 极化性: 33.52375 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.39
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4