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

• ChemBase编号: 386503
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-13-17(11-22-10-9-20-18(23)12-22)21-19(24-13)16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-12H2,1H3,(H,20,23)
• InChIKey: DEVGBKWKWRVNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.981982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6864522
• LogD (pH = 7.4): 1.8720422
• Log P: 1.875006
• 摩尔折射率: 102.3239 cm^3
• 极化性: 37.089638 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: 2.71
• LOG S: -1.59
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3