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

• ChemBase编号: 339387
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(cnc2C)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C26H29N5O2/c1-17-15-27-18(2)25(28-17)31-13-11-30(12-14-31)16-23-19(3)33-26(29-23)22-9-10-24(32-4)21-8-6-5-7-20(21)22/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: KHYIGUMTEPXIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.026981
• LogD (pH = 7.4): 3.0909991
• Log P: 3.1542358
• 摩尔折射率: 139.6839 cm^3
• 极化性: 50.868412 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.21
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4