1-(3-chlorophenyl)-5-methyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 509233
• 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(CC2C)c2cc(Cl)ccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H22ClN3O3/c1-12(2)7-15-9-17(26-21-15)19(25)22-11-18(24)23(10-13(22)3)16-6-4-5-14(20)8-16/h4-6,8-9,12-13H,7,10-11H2,1-3H3
• InChIKey: CNBPUQXSULZCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2745495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7447238
• LogD (pH = 7.4): 2.7447245
• Log P: 2.7447245
• 摩尔折射率: 99.3497 cm^3
• 极化性: 37.638412 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.57
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4