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

• ChemBase编号: 520728
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H21N5O4/c1-26(11-15-10-23-27(12-15)17-4-3-5-18(9-17)28-2)13-21-24-22(25-31-21)16-6-7-19-20(8-16)30-14-29-19/h3-10,12H,11,13-14H2,1-2H3
• InChIKey: HECHEYXQDSXFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6541314
• LogD (pH = 7.4): 3.4300404
• Log P: 3.458501
• 摩尔折射率: 125.1593 cm^3
• 极化性: 44.41795 Å^3
• 极化表面积: 87.67 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: 9
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.64
• 极化表面积: 87.67 Å^2
• 可自由旋转的化学键: 6