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

• ChemBase编号: 385303
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1c(coc1C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H18N4O/c1-13-18-15(12-21-13)11-19(2)10-14-4-6-16(7-5-14)20-9-3-8-17-20/h3-9,12H,10-11H2,1-2H3
• InChIKey: GCYSAODKKPZKCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5152753
• LogD (pH = 7.4): 1.7658328
• Log P: 1.8713622
• 摩尔折射率: 82.2029 cm^3
• 极化性: 31.789251 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: 1.7
• LOG S: -1.7
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5