N-(dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 637943
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: C(=O)(N1C(C(=O)NCC1)c1cc(F)ccc1)Nc1c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C16H17FN4O3/c1-9-13(10(2)24-20-9)19-16(23)21-7-6-18-15(22)14(21)11-4-3-5-12(17)8-11/h3-5,8,14H,6-7H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: XWJBKHPJMAYEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 85.9831 cm^3
• 极化性: 31.259596 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.6537485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.822546
• LogD (pH = 7.4): 0.8223328
• Log P: 0.8225628

Provided by Chembridge

• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.47