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

• ChemBase编号: 458832
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cnccn1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-19-23(18-29-12-14-30(15-13-29)24-17-26-10-11-27-24)28-25(31-19)20-6-5-9-22(16-20)32-21-7-3-2-4-8-21/h2-11,16-17H,12-15,18H2,1H3
• InChIKey: GWENIXMCOYQPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.560156
• LogD (pH = 7.4): 3.513261
• Log P: 3.559977
• 摩尔折射率: 133.8283 cm^3
• 极化性: 47.62379 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.62
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6