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

• ChemBase编号: 673542
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(ncc(c1)CN(Cc1cc(no1)c1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2/c1-25(16-21-12-22(24-28-21)18-7-4-3-5-8-18)14-17-13-23-26(15-17)19-9-6-10-20(11-19)27-2/h3-13,15H,14,16H2,1-2H3
• InChIKey: DDJXCYSGYREVBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.253928
• LogD (pH = 7.4): 3.699472
• Log P: 3.884885
• 摩尔折射率: 110.1219 cm^3
• 极化性: 43.53486 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.33
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7