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

• ChemBase编号: 408478
• 分子式: C21H18N4O3S
• 平均质量: 406.45762
• 单一同位素质量: 406.10996146
• SMILES: n1c(noc1CN(Cc1nc(sc1)c1ccccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N4O3S/c1-25(10-16-12-29-21(22-16)14-5-3-2-4-6-14)11-19-23-20(24-28-19)15-7-8-17-18(9-15)27-13-26-17/h2-9,12H,10-11,13H2,1H3
• InChIKey: RCFUGMXAJCMLEC-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)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.106712
• LogD (pH = 7.4): 4.448239
• Log P: 4.454911
• 摩尔折射率: 130.1222 cm^3
• 极化性: 42.872086 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.98
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6