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

• ChemBase编号: 399775
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-18-22(17-26-13-11-25(12-14-26)15-16-27)24-23(28-18)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,27H,11-17H2,1H3
• InChIKey: FNENPSPKQDESGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8436273
• LogD (pH = 7.4): 2.5305905
• Log P: 2.9665804
• 摩尔折射率: 122.5178 cm^3
• 极化性: 45.189194 Å^3
• 极化表面积: 52.74 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: 1
• Log P: 3.68
• LOG S: -2.82
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6