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

• ChemBase编号: 350326
• 分子式: C20H25N3O2S2
• 平均质量: 403.5614
• 单一同位素质量: 403.13881906
• SMILES: n1c(oc(c1CN1CC(N(Cc2cscc2)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H25N3O2S2/c1-15-18(21-20(25-15)19-3-2-9-27-19)13-22-6-7-23(17(12-22)4-8-24)11-16-5-10-26-14-16/h2-3,5,9-10,14,17,24H,4,6-8,11-13H2,1H3
• InChIKey: UNEBJTIMZAWRJQ-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-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58838236
• LogD (pH = 7.4): 2.278588
• Log P: 2.721145
• 摩尔折射率: 120.5255 cm^3
• 极化性: 42.945084 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.93
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7