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

• ChemBase编号: 597464
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H21N3O3/c1-13-17(11-23-10-9-21-19(24)12-23)22-20(26-13)16-7-8-18(25-2)15-6-4-3-5-14(15)16/h3-8H,9-12H2,1-2H3,(H,21,24)
• InChIKey: LYOPUCNWHHFFPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5315745
• LogD (pH = 7.4): 1.7144246
• Log P: 1.7173347
• 摩尔折射率: 108.7871 cm^3
• 极化性: 39.590782 Å^3
• 极化表面积: 67.6 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: 1.78
• LOG S: -3.28
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4