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

• ChemBase编号: 367740
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccccn1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-20-24(19-29-15-17-30(18-16-29)25-9-5-6-14-27-25)28-26(31-20)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
• InChIKey: XWQQYXITSXNBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-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): 3.387761
• LogD (pH = 7.4): 4.839134
• Log P: 4.9245877
• 摩尔折射率: 134.8806 cm^3
• 极化性: 49.219772 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.98
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5