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

• ChemBase编号: 525789
• 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)c2ccc(cc2)Cl)onc(c1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1onc(c1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-3-4-5-16-11-22(15-8-6-14(20)7-9-15)18(24)12-23(16)19(25)17-10-13(2)21-26-17/h6-10,16H,3-5,11-12H2,1-2H3
• InChIKey: LHECKVHVBMSAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7242596
• LogD (pH = 7.4): 2.7242606
• Log P: 2.7242608
• 摩尔折射率: 99.2992 cm^3
• 极化性: 37.63501 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: 2.2
• LOG S: -3.82
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5