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

• ChemBase编号: 476308
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H22N4O/c1-6-12-7-13(19-16-12)8-17(4)9-14-10(2)15-18(5)11(14)3/h7H,6,8-9H2,1-5H3
• InChIKey: KRRDMMUZBIYWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.007605647
• LogD (pH = 7.4): 1.3651463
• Log P: 1.5143598
• 摩尔折射率: 88.3958 cm^3
• 极化性: 28.647427 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5