1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 850905
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-15-21-17(22-27-15)13-23-9-11-24(12-10-23)18(26)14-25-8-7-20-19(25)16-5-3-2-4-6-16/h2-8H,9-14H2,1H3
• InChIKey: VFMXVLDQKRIDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1H-imidazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 极化性: 38.77606 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75089514
• LogD (pH = 7.4): 1.3402892
• Log P: 1.3596488
• 摩尔折射率: 111.9415 cm^3

Provided by Chembridge

• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.79