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

• ChemBase编号: 693363
• 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)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H22N4O/c1-6-18(8-13-7-10(2)16-19-13)9-14-11(3)15-17(5)12(14)4/h7H,6,8-9H2,1-5H3
• InChIKey: XCONTPBVMRGRIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5919373
• LogD (pH = 7.4): 0.93295753
• Log P: 1.1706319
• 摩尔折射率: 88.5175 cm^3
• 极化性: 28.647783 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