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

• ChemBase编号: 763899
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccccn1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H26N4O2/c1-20-24(19-29-14-16-30(17-15-29)25-12-5-6-13-27-25)28-26(31-20)21-8-7-11-23(18-21)32-22-9-3-2-4-10-22/h2-13,18H,14-17,19H2,1H3
• InChIKey: UATHFBQKHWPINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2598834
• LogD (pH = 7.4): 4.6955037
• Log P: 4.7776494
• 摩尔折射率: 135.9852 cm^3
• 极化性: 48.531006 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.54
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6