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

• ChemBase编号: 575154
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H23N3O2S/c1-4-21-10-9-20(12-17(21)22)11-16-13(2)23-18(19-16)14-5-7-15(24-3)8-6-14/h5-8H,4,9-12H2,1-3H3
• InChIKey: KEAYTIALMGGZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-ethyl-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• 别名: 1-ethyl-4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8720968
• LogD (pH = 7.4): 2.090594
• Log P: 2.0942304
• 摩尔折射率: 108.2779 cm^3
• 极化性: 38.125168 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5