4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 426762
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CC(=O)NCC2)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C17H19N3O4/c1-11-3-4-12(2)15(7-11)23-10-13-8-14(19-24-13)17(22)20-6-5-18-16(21)9-20/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: ZRGJNAXDUUOHCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.849713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2584715
• LogD (pH = 7.4): 1.2584702
• Log P: 1.2584715
• 摩尔折射率: 87.87 cm^3
• 极化性: 32.712013 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.74
• LOG S: -2.48
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4