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

• ChemBase编号: 426045
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(NCC1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCNC(C1)C
• InChI: InChI=1S/C17H23N3OS/c1-12-10-20(9-8-18-12)11-16-13(2)21-17(19-16)14-4-6-15(22-3)7-5-14/h4-7,12,18H,8-11H2,1-3H3
• InChIKey: MYSZILKRONWSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 3-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 3-methyl-1-({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: 1
• LogD (pH = 5.5): -0.48043174
• LogD (pH = 7.4): 0.7766671
• Log P: 2.6712012
• 摩尔折射率: 102.9723 cm^3
• 极化性: 36.616825 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.33
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4