[2-(diethylamino)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 677694
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(on1)CN(CCN(CC)CC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C)CC
• InChI: InChI=1S/C23H30N4O/c1-4-27(5-2)17-16-26(3)18-21-24-23(25-28-21)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,22H,4-5,16-18H2,1-3H3
• InChIKey: VZTRLBASMXUHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [2-(diethylamino)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N',N'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0749581
• LogD (pH = 7.4): 2.356323
• Log P: 4.604365
• 摩尔折射率: 116.0759 cm^3
• 极化性: 44.18203 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.62
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7