{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 544826
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1nonc1C)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(Cc1nonc1C)C
• InChI: InChI=1S/C17H19FN4O3/c1-10-14(21-25-20-10)8-22(3)9-15-11(2)24-17(19-15)12-5-6-13(18)16(7-12)23-4/h5-7H,8-9H2,1-4H3
• InChIKey: XIOIRGPJMZAVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3843638
• LogD (pH = 7.4): 1.6683849
• Log P: 1.6735286
• 摩尔折射率: 100.7713 cm^3
• 极化性: 34.11408 Å^3
• 极化表面积: 77.42 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: 2.02
• LOG S: -2.05
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5