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

• ChemBase编号: 649234
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncccn1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-17-21(16-27-12-14-28(15-13-27)23-24-10-5-11-25-23)26-22(29-17)20-9-4-7-18-6-2-3-8-19(18)20/h2-11H,12-16H2,1H3
• InChIKey: CPIKDZPHWMWDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5454783
• LogD (pH = 7.4): 3.586023
• Log P: 3.6453297
• 摩尔折射率: 124.6483 cm^3
• 极化性: 44.84134 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.77
• LOG S: -4.41
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4