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

• ChemBase编号: 676644
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(nc(c(o1)C)CN(Cc1nonc1C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(Cc1nonc1C)C)F
• InChI: InChI=1S/C17H19FN4O3/c1-10-15(21-25-20-10)8-22(3)9-16-11(2)24-17(19-16)13-7-12(23-4)5-6-14(13)18/h5-7H,8-9H2,1-4H3
• InChIKey: SRVGJWUYJKCGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-5-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-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(2-fluoro-5-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): 1.3944042
• LogD (pH = 7.4): 1.6686254
• Log P: 1.6735286
• 摩尔折射率: 100.7713 cm^3
• 极化性: 34.121517 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: 2.22
• LOG S: -1.85
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5