3-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 372542
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(oc3C)c3ccc(cc3)c3ccccc3)CC2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C1CCS(=O)(=O)C1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3S/c1-19-24(17-27-12-14-28(15-13-27)23-11-16-32(29,30)18-23)26-25(31-19)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,23H,11-18H2,1H3
• InChIKey: UGHQZVHUEHHNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 极化性: 51.65035 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8351818
• LogD (pH = 7.4): 2.4206743
• Log P: 2.436766
• 摩尔折射率: 136.7765 cm^3

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.93