5-butyl-1-(3-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 526781
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(Cl)ccc2)ncoc1C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ncoc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-3-4-7-16-10-22(15-8-5-6-14(20)9-15)17(24)11-23(16)19(25)18-13(2)26-12-21-18/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
• InChIKey: OGZQSKNSJUKXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(3-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 5-butyl-1-(3-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one
• 别名: 5-butyl-1-(3-chlorophenyl)-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2746725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.835647
• LogD (pH = 7.4): 2.8356469
• Log P: 2.835647
• 摩尔折射率: 98.8753 cm^3
• 极化性: 37.638443 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.93
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5