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

• ChemBase编号: 713590
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)noc(c1)C(C)C
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-11(2)16-8-15(20-25-16)18(24)21-10-17(23)22(9-12(21)3)14-6-4-5-13(19)7-14/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: JTJBUVKHAZDEGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.275122
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7341366
• LogD (pH = 7.4): 2.7341366
• Log P: 2.7341366
• 摩尔折射率: 94.8775 cm^3
• 极化性: 35.80997 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3