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

• ChemBase编号: 411972
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1c(oc(c1CN1CC(N(CC1)C(C)C)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)21-8-7-20(11-15(21)6-9-22)12-16-14(3)23-18(19-16)17-5-4-10-24-17/h4-5,10,13,15,22H,6-9,11-12H2,1-3H3
• InChIKey: QBBHDVZDZZJPPU-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-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-isopropyl-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8219584
• LogD (pH = 7.4): 0.94052374
• Log P: 1.9896128
• 摩尔折射率: 107.9745 cm^3
• 极化性: 38.37942 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: 3.05
• LOG S: -1.89
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5