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

• ChemBase编号: 673826
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C22H23N5O3/c1-26(13-16-12-23-27(14-16)18-5-4-6-20(11-18)29-3)15-21-24-22(25-30-21)17-7-9-19(28-2)10-8-17/h4-12,14H,13,15H2,1-3H3
• InChIKey: OPYZWGMJTKGLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(4-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.770536
• LogD (pH = 7.4): 3.5468264
• Log P: 3.575318
• 摩尔折射率: 125.8556 cm^3
• 极化性: 44.464558 Å^3
• 极化表面积: 78.44 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: 8
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.15
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6