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

• ChemBase编号: 382341
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H26N4OS/c1-15-4-6-18(7-5-15)21-23-20(16(2)26-21)13-25-10-8-24(9-11-25)12-19-14-27-17(3)22-19/h4-7,14H,8-13H2,1-3H3
• InChIKey: DMICADMJVNTEAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8069665
• LogD (pH = 7.4): 3.016582
• Log P: 3.1106808
• 摩尔折射率: 119.87 cm^3
• 极化性: 42.606777 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -2.85
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5