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

• ChemBase编号: 465443
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc(on1)CN(CCC1OCCCC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCC1CCCCO1
• InChI: InChI=1S/C24H29N3O2/c1-27(16-15-21-14-8-9-17-28-21)18-22-25-24(26-29-22)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,21,23H,8-9,14-18H2,1H3
• InChIKey: GYDZRPVFRUQFET-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-(oxan-2-yl)ethyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.16439
• LogD (pH = 7.4): 4.556477
• Log P: 4.713942
• 摩尔折射率: 116.2807 cm^3
• 极化性: 44.44293 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: 3.94
• LOG S: -4.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8