1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 489103
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H23N5O2S/c1-15-20-16(14-27-15)11-23-7-9-24(10-8-23)12-19-21-18(22-26-19)13-25-17-5-3-2-4-6-17/h2-6,14H,7-13H2,1H3
• InChIKey: XNYZTCSLEVPIPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7177969
• LogD (pH = 7.4): 2.376451
• Log P: 2.3966146
• 摩尔折射率: 104.9199 cm^3
• 极化性: 40.068913 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.14
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7