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

• ChemBase编号: 397032
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-20-26(19-29-15-17-30(18-16-29)24-11-13-25(31)14-12-24)28-27(32-20)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-14,31H,15-19H2,1H3
• InChIKey: STCBKXNXPIOBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenol
• IUPAC传统名: 4-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenol
• 别名: 4-(4-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.298671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7802217
• LogD (pH = 7.4): 5.1110873
• Log P: 5.2442374
• 摩尔折射率: 138.7049 cm^3
• 极化性: 50.712067 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.12
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5