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

• ChemBase编号: 416963
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nonc2C)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCN(CC1)c1nonc1C)C
• InChI: InChI=1S/C21H27N5O3/c1-13-11-19(27-5)14(2)10-17(13)21-22-18(16(4)28-21)12-25-6-8-26(9-7-25)20-15(3)23-29-24-20/h10-11H,6-9,12H2,1-5H3
• InChIKey: KBJVZAVUHNUPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3807259
• LogD (pH = 7.4): 3.0627735
• Log P: 3.0844216
• 摩尔折射率: 123.409 cm^3
• 极化性: 42.011696 Å^3
• 极化表面积: 80.66 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: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.94
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4