N-(4-fluorophenyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 413398
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(F)cc3)CNCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O3/c1-2-3-14-10-15(22-26-14)18(25)23-9-8-20-11-16(23)17(24)21-13-6-4-12(19)5-7-13/h4-7,10,16,20H,2-3,8-9,11H2,1H3,(H,21,24)
• InChIKey: JOBISBUGBVLREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[(5-propyl-3-isoxazolyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 87.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.896016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34803212
• LogD (pH = 7.4): 1.7531402
• Log P: 1.9193014
• 摩尔折射率: 95.3535 cm^3
• 极化性: 35.15789 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5