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

• ChemBase编号: 601212
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-16-21-18(15-27-16)13-24-9-11-25(12-10-24)14-20-22-19(23-26-20)8-7-17-5-3-2-4-6-17/h2-6,15H,7-14H2,1H3
• InChIKey: RUIHHWJORRYXRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4082162
• LogD (pH = 7.4): 3.1117775
• Log P: 3.1348317
• 摩尔折射率: 108.2807 cm^3
• 极化性: 41.06059 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.12
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7