1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 534163
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-23-8-7-20-18(23)13-24-9-11-25(12-10-24)14-19-21-17(22-27-19)15-26-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3
• InChIKey: GMUMEOAUQVQDQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62877905
• LogD (pH = 7.4): 1.6546689
• Log P: 1.6913718
• 摩尔折射率: 102.9715 cm^3
• 极化性: 39.097553 Å^3
• 极化表面积: 72.45 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: 8
• 质子供体: 0
• Log P: 1.06
• LOG S: -0.74
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 7