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

• ChemBase编号: 419909
• 分子式: C21H19FN4OS
• 平均质量: 394.4651632
• 单一同位素质量: 394.12636047
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H19FN4OS/c1-26(12-18-14-28-21(23-18)16-7-3-2-4-8-16)13-20-24-19(25-27-20)11-15-6-5-9-17(22)10-15/h2-10,14H,11-13H2,1H3
• InChIKey: DHFBAXQTRZCNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• LOG S: -4.29
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.75

JChem

• 摩尔折射率: 118.5069 cm^3
• 极化性: 41.140614 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7221417
• LogD (pH = 7.4): 4.8752146
• Log P: 4.877561