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

• ChemBase编号: 343470
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(nc(on1)CN(Cc1nccs1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1nccs1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4OS/c1-25(15-19-22-12-13-27-19)14-18-23-21(24-26-18)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,20H,14-15H2,1H3
• InChIKey: BQECGRRKVGVFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.292373
• LogD (pH = 7.4): 4.379106
• Log P: 4.380332
• 摩尔折射率: 107.7076 cm^3
• 极化性: 40.7915 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.65
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7