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

• ChemBase编号: 322089
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-5-4-6-16(11-13)19-20-17(15(3)25-19)12-23-7-9-24(10-8-23)18-14(2)21-26-22-18/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: ZQNXULZGUGKWAF-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-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-{[5-methyl-2-(3-methylphenyl)-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): 2.0142467
• LogD (pH = 7.4): 2.7063644
• Log P: 2.7286716
• 摩尔折射率: 111.9046 cm^3
• 极化性: 37.720425 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.74
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4