4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 332160
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-3-5-13(6-4-11)16-18-14(12(2)21-16)9-19-8-7-17-15(20)10-19/h3-6H,7-10H2,1-2H3,(H,17,20)
• InChIKey: ZNTYAJXVIKTURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.816541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2480536
• LogD (pH = 7.4): 1.3966836
• Log P: 1.3989507
• 摩尔折射率: 90.9149 cm^3
• 极化性: 31.320202 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.03
• LOG S: -1.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3