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

• ChemBase编号: 577325
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nonc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H25N5O3/c1-17-23(27-32-26-17)29-13-11-28(12-14-29)16-22-18(2)30-24(25-22)19-7-6-10-21(15-19)31-20-8-4-3-5-9-20/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: QOAXGWVXDLEZBL-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-phenoxyphenyl)-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-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0319843
• LogD (pH = 7.4): 3.6950853
• Log P: 3.7155373
• 摩尔折射率: 133.1042 cm^3
• 极化性: 46.280468 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.74
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6