1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 539086
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2sccc2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c30-25(21-12-7-17-32-21)29-15-13-28(14-16-29)18-22-26-24(27-31-22)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18H2
• InChIKey: LKPLBBZYKIULJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.640552
• LogD (pH = 7.4): 4.6844854
• Log P: 4.6850753
• 摩尔折射率: 126.4413 cm^3
• 极化性: 47.476627 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6