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

• ChemBase编号: 456589
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)Cc1cccnc1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-21-26(20-31-15-13-30(14-16-31)19-22-7-6-12-28-18-22)29-27(32-21)23-8-5-11-25(17-23)33-24-9-3-2-4-10-24/h2-12,17-18H,13-16,19-20H2,1H3
• InChIKey: URIIIPVPOUFWTL-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-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.217275
• LogD (pH = 7.4): 3.763022
• Log P: 4.016545
• 摩尔折射率: 139.7858 cm^3
• 极化性: 50.767876 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.12
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7