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

• ChemBase编号: 403044
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(on1)CN1CCN(C=O)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-17-26-13-7-12-25(14-15-26)16-20-23-22(24-28-20)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,17,21H,7,12-16H2
• InChIKey: HNQUROUBZNFGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4920454
• LogD (pH = 7.4): 3.0467613
• Log P: 3.0613358
• 摩尔折射率: 109.2558 cm^3
• 极化性: 41.27 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.57
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5