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

• ChemBase编号: 623330
• 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(Cc1nnc(o1)C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H19FN4O3/c1-10-15(8-22(3)9-16-21-20-11(2)25-16)19-17(24-10)13-6-5-12(23-4)7-14(13)18/h5-7H,8-9H2,1-4H3
• InChIKey: KSJHVFSTIWUSRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 77.42 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8075042
• LogD (pH = 7.4): 1.0454524
• Log P: 1.0495121
• 摩尔折射率: 101.0247 cm^3
• 极化性: 34.114727 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6