1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl}-4-phenylpiperazine

• ChemBase编号: 637508
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1c(c2nc(sc2)N2CCN(CC2)c2ccccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1csc(n1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c1-2-4-15(5-3-1)23-7-9-24(10-8-23)19-20-16(13-27-19)18-21-17(22-26-18)14-6-11-25-12-14/h1-5,13-14H,6-12H2
• InChIKey: JECQVLYTJACNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl}-4-phenylpiperazine
• IUPAC传统名: 1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl}-4-phenylpiperazine
• 别名: 1-phenyl-4-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.070486
• LogD (pH = 7.4): 4.072029
• Log P: 4.0720487
• 摩尔折射率: 115.6827 cm^3
• 极化性: 39.309612 Å^3
• 极化表面积: 67.52 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4