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

• ChemBase编号: 685685
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(on1)CN(CCN1CCCC1)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C24H30N4O/c1-2-27(17-18-28-15-9-10-16-28)19-22-25-24(26-29-22)23(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,23H,2,9-10,15-19H2,1H3
• InChIKey: MSBCTCDEZKGTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3855565
• LogD (pH = 7.4): 3.0644093
• Log P: 4.6296544
• 摩尔折射率: 118.8683 cm^3
• 极化性: 45.291565 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8