methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 492849
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nocc1)C(N(Cc1c(Cn2nccc2)cccc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H20N4O/c1-14(17-8-11-22-19-17)20(2)12-15-6-3-4-7-16(15)13-21-10-5-9-18-21/h3-11,14H,12-13H2,1-2H3
• InChIKey: KMUADKXSYSLOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: (1-isoxazol-3-ylethyl)methyl[2-(1H-pyrazol-1-ylmethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1892489
• LogD (pH = 7.4): 2.6258392
• Log P: 2.8062303
• 摩尔折射率: 98.143 cm^3
• 极化性: 32.951176 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.88
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6