[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 574557
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(ncc(c1)CN(Cc1nc(no1)Cc1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C22H23N5O2/c1-26(16-22-24-21(25-29-22)11-17-7-4-3-5-8-17)14-18-13-23-27(15-18)19-9-6-10-20(12-19)28-2/h3-10,12-13,15H,11,14,16H2,1-2H3
• InChIKey: BUNJYZSMEFLEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2922091
• LogD (pH = 7.4): 3.7246227
• Log P: 3.73418
• 摩尔折射率: 113.3276 cm^3
• 极化性: 43.02502 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.55
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7