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

• ChemBase编号: 774410
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(on1)CN(CC1OCCC1)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C23H27N3O2/c1-2-26(16-20-14-9-15-27-20)17-21-24-23(25-28-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20,22H,2,9,14-17H2,1H3
• InChIKey: NGZHLPXYSZIWFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3417466
• LogD (pH = 7.4): 4.490786
• Log P: 4.5704317
• 摩尔折射率: 111.5629 cm^3
• 极化性: 42.59937 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.65
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7