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

• ChemBase编号: 569216
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H25N3O2S/c1-14-17(13-21-9-7-20(8-10-21)11-12-22)19-18(23-14)15-3-5-16(24-2)6-4-15/h3-6,22H,7-13H2,1-2H3
• InChIKey: LOYDUSCNRQPIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-[4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]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): -0.17491472
• LogD (pH = 7.4): 1.5118922
• Log P: 1.9475721
• 摩尔折射率: 110.1405 cm^3
• 极化性: 39.065384 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: 2.1
• LOG S: -2.52
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6