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

• ChemBase编号: 721392
• 分子式: C21H18N4O4
• 平均质量: 390.39202
• 单一同位素质量: 390.13280508
• SMILES: n1c(noc1CN(Cc1cc(no1)c1ccccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N4O4/c1-25(11-16-10-17(23-28-16)14-5-3-2-4-6-14)12-20-22-21(24-29-20)15-7-8-18-19(9-15)27-13-26-18/h2-10H,11-13H2,1H3
• InChIKey: DCTMJLFEIDKRKM-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}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1629882
• LogD (pH = 7.4): 4.0085254
• Log P: 4.0431843
• 摩尔折射率: 116.4181 cm^3
• 极化性: 41.751297 Å^3
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.72
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 6