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

• ChemBase编号: 349966
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(cc(o1)CN(Cc1cc(Cn2nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H22N4O/c1-25(17-21-14-22(24-27-21)20-9-3-2-4-10-20)15-18-7-5-8-19(13-18)16-26-12-6-11-23-26/h2-14H,15-17H2,1H3
• InChIKey: LYQTUOZEYAMNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-[3-(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): 1.7549233
• LogD (pH = 7.4): 3.5021105
• Log P: 4.1090713
• 摩尔折射率: 118.813 cm^3
• 极化性: 42.110275 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.26
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7