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

• ChemBase编号: 709177
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C27H29N5O/c1-19-17-28-20(2)26(29-19)32-15-13-31(14-16-32)18-25-21(3)33-27(30-25)24-11-9-23(10-12-24)22-7-5-4-6-8-22/h4-12,17H,13-16,18H2,1-3H3
• InChIKey: APUGSAJDWFLGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.939612
• LogD (pH = 7.4): 3.9194036
• Log P: 3.9696555
• 摩尔折射率: 141.9067 cm^3
• 极化性: 51.82388 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.25
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5