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

• ChemBase编号: 396592
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C25H27N5O/c1-17-15-26-18(2)24(27-17)30-12-10-29(11-13-30)16-23-19(3)31-25(28-23)22-9-8-20-6-4-5-7-21(20)14-22/h4-9,14-15H,10-13,16H2,1-3H3
• InChIKey: AGFNYZYFUFGFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2903533
• LogD (pH = 7.4): 3.2626724
• Log P: 3.311907
• 摩尔折射率: 133.2207 cm^3
• 极化性: 48.36876 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: 3.77
• LOG S: -5.53
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4