methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[3-(1H-pyrazol-4-yl)phenyl]methyl}amine

• ChemBase编号: 646138
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(onc(c1)C)CN(Cc1cc(c2c[nH]nc2)ccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H18N4O/c1-12-6-16(21-19-12)11-20(2)10-13-4-3-5-14(7-13)15-8-17-18-9-15/h3-9H,10-11H2,1-2H3,(H,17,18)
• InChIKey: QOESKKYMOSMXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[3-(1H-pyrazol-4-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[3-(1H-pyrazol-4-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-[3-(1H-pyrazol-4-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.596367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.106264606
• LogD (pH = 7.4): 1.5772374
• Log P: 2.0064418
• 摩尔折射率: 83.9479 cm^3
• 极化性: 32.48061 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 1.98
• LOG S: -2.57
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5