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

• ChemBase编号: 436284
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1CN1CCN(c2cc(ccc2)C)CC1)C1COCC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H24N4O2/c1-14-3-2-4-16(11-14)22-8-6-21(7-9-22)12-17-19-18(20-24-17)15-5-10-23-13-15/h2-4,11,15H,5-10,12-13H2,1H3
• InChIKey: VDEROLBGQIAMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methylphenyl)-4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-methylphenyl)-4-{[3-(tetrahydrofuran-3-yl)-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): 2.104825
• LogD (pH = 7.4): 2.738664
• Log P: 2.7573686
• 摩尔折射率: 94.7537 cm^3
• 极化性: 35.19726 Å^3
• 极化表面积: 54.63 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: 1.94
• LOG S: -2.24
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4