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

• ChemBase编号: 734203
• 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(c2ncccn2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncccn1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-19-23(18-29-13-15-30(16-14-29)25-26-11-6-12-27-25)28-24(31-19)20-7-5-10-22(17-20)32-21-8-3-2-4-9-21/h2-12,17H,13-16,18H2,1H3
• InChIKey: LPGBZBSAFYAVJB-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)pyrimidine
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-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): 3.1791584
• LogD (pH = 7.4): 4.1119733
• Log P: 4.15614
• 摩尔折射率: 134.4389 cm^3
• 极化性: 47.627125 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: -4.94
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6