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

• ChemBase编号: 712169
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H21N3O4/c1-12(2)16-10-15(19-25-16)18(23)20-8-9-21(17(22)11-20)13-4-6-14(24-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: SOMKAVIVDHAQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29558
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5558456
• LogD (pH = 7.4): 1.5558455
• Log P: 1.5558456
• 摩尔折射率: 92.1171 cm^3
• 极化性: 34.60474 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.17
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4