1-(3-methylphenyl)-4-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperazine

• ChemBase编号: 712538
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1CCN1CCN(c2cc(ccc2)C)CC1)C1COCC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C19H26N4O2/c1-15-3-2-4-17(13-15)23-10-8-22(9-11-23)7-5-18-20-19(21-25-18)16-6-12-24-14-16/h2-4,13,16H,5-12,14H2,1H3
• InChIKey: LVZVADBZSOLSSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9227772
• LogD (pH = 7.4): 2.5763168
• Log P: 2.948149
• 摩尔折射率: 99.4531 cm^3
• 极化性: 36.959553 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.31
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5