1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 319554
• 分子式: C26H28N4OS
• 平均质量: 444.59172
• 单一同位素质量: 444.19838254
• SMILES: c1(nc(on1)CN1CCN(Cc2sccc2)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc(n1)CN1CCCN(CC1)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H28N4OS/c1-3-9-21(10-4-1)25(22-11-5-2-6-12-22)26-27-24(31-28-26)20-30-15-8-14-29(16-17-30)19-23-13-7-18-32-23/h1-7,9-13,18,25H,8,14-17,19-20H2
• InChIKey: UOPIKSGKELVVDH-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-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5461972
• LogD (pH = 7.4): 4.329814
• Log P: 5.441265
• 摩尔折射率: 130.9776 cm^3
• 极化性: 49.837482 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7