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

• ChemBase编号: 315932
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1nonc1C)C
• InChI: InChI=1S/C19H23N5O2S/c1-13-18(22-26-21-13)24-10-8-23(9-11-24)12-17-14(2)25-19(20-17)15-4-6-16(27-3)7-5-15/h4-7H,8-12H2,1-3H3
• InChIKey: VJENVCJNDYNQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1475446
• LogD (pH = 7.4): 2.8222868
• Log P: 2.8434672
• 摩尔折射率: 119.6223 cm^3
• 极化性: 40.843124 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4