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

• ChemBase编号: 742109
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1n(cc(n1)CN(C(c1nocc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H17N5O/c1-12(15-8-9-21-17-15)19(2)10-13-11-20(18-16-13)14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3
• InChIKey: KKDRDFOCVPUERG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2647374
• LogD (pH = 7.4): 2.4375958
• Log P: 2.4403117
• 摩尔折射率: 80.8235 cm^3
• 极化性: 30.987814 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.66
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5