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

• ChemBase编号: 664629
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-3-19-20(25)22-11-12-24(19)13-18-14(2)26-21(23-18)17-10-6-8-15-7-4-5-9-16(15)17/h4-10,19H,3,11-13H2,1-2H3,(H,22,25)
• InChIKey: SBDWUKVQPRCEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4707458
• LogD (pH = 7.4): 2.95479
• Log P: 2.9662926
• 摩尔折射率: 111.3418 cm^3
• 极化性: 40.781094 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -2.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3