[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 657448
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(ncnn1CC)CN(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H19N5O/c1-3-21-16(17-12-18-21)11-20(2)10-14-9-15(22-19-14)13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: KOAHKVTUWUFABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7122128
• LogD (pH = 7.4): 1.8220774
• Log P: 1.8236743
• 摩尔折射率: 97.2999 cm^3
• 极化性: 33.43691 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.86
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6