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

• ChemBase编号: 428175
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H25N3OS/c1-4-20-9-11-21(12-10-20)13-17-14(2)22-18(19-17)15-5-7-16(23-3)8-6-15/h5-8H,4,9-13H2,1-3H3
• InChIKey: IJDHNDCQPBEKMB-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)piperazine
• IUPAC传统名: 1-ethyl-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-ethyl-4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4923808
• LogD (pH = 7.4): 2.2602608
• Log P: 2.994482
• 摩尔折射率: 108.5968 cm^3
• 极化性: 38.461815 Å^3
• 极化表面积: 32.51 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: 2.9
• LOG S: -3.09
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5