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

• ChemBase编号: 562097
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nc(on1)CN(CCN1CCOCC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C23H28N4O2/c1-26(12-13-27-14-16-28-17-15-27)18-21-24-23(25-29-21)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,22H,12-18H2,1H3
• InChIKey: PUBVFKBNZIDZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1587796
• LogD (pH = 7.4): 3.4831624
• Log P: 3.6122055
• 摩尔折射率: 115.6532 cm^3
• 极化性: 44.125153 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.51
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8