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

• ChemBase编号: 781100
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(nc(c(o1)C)CN(Cc1nnc(o1)CC)C)c1c(ccc(c1)OC)F
• Canonical SMILES: CCc1nnc(o1)CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C
• InChI: InChI=1S/C18H21FN4O3/c1-5-16-21-22-17(26-16)10-23(3)9-15-11(2)25-18(20-15)13-8-12(24-4)6-7-14(13)19/h6-8H,5,9-10H2,1-4H3
• InChIKey: WBCDGKUKZKSMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.513013
• LogD (pH = 7.4): 1.7460959
• Log P: 1.7500479
• 摩尔折射率: 105.6516 cm^3
• 极化性: 35.947212 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.25
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 7