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

• ChemBase编号: 564710
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(onc(c1)C)CN(Cc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H20N4O/c1-14-10-17(22-19-14)13-20(2)11-15-6-3-4-7-16(15)12-21-9-5-8-18-21/h3-10H,11-13H2,1-2H3
• InChIKey: QMBZGBLENGCTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14820436
• LogD (pH = 7.4): 1.8125484
• Log P: 2.2073655
• 摩尔折射率: 98.6403 cm^3
• 极化性: 32.871178 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: 1.9
• LOG S: -1.98
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6