{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2-phenyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 523232
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc(oc1)c1ccccc1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H21N5O2/c1-21(11-16-20-18-13-22(16)8-9-23-2)10-15-12-24-17(19-15)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: WAPLSAFPYNPTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)[(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72452223
• LogD (pH = 7.4): 0.8562283
• Log P: 0.85819453
• 摩尔折射率: 102.9403 cm^3
• 极化性: 35.29755 Å^3
• 极化表面积: 69.21 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: 1.61
• LOG S: -1.95
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8