4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase编号: 663624
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(CN3CCN(Cc4n(ccn4)C)CC3)cccc1non2
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H20N6O/c1-20-6-5-17-15(20)12-22-9-7-21(8-10-22)11-13-3-2-4-14-16(13)19-23-18-14/h2-6H,7-12H2,1H3
• InChIKey: YDDYSQSLGBBHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5018348
• LogD (pH = 7.4): 0.5663347
• Log P: 1.0146304
• 摩尔折射率: 88.5187 cm^3
• 极化性: 34.508217 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.92
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4