2-(4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 475850
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: n1c(oc(c1CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H28N4O2S/c1-16-5-3-6-18(23-16)13-26-10-9-25(14-19(26)8-11-27)15-20-17(2)28-22(24-20)21-7-4-12-29-21/h3-7,12,19,27H,8-11,13-15H2,1-2H3
• InChIKey: IGZJRYIKLGQKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-(1-[(6-methyl-2-pyridinyl)methyl]-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44354188
• LogD (pH = 7.4): 1.8033575
• Log P: 1.9358726
• 摩尔折射率: 125.3321 cm^3
• 极化性: 45.15426 Å^3
• 极化表面积: 65.63 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: 1
• Log P: 2.9
• LOG S: -2.94
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7