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

• ChemBase编号: 454724
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: n1c(noc1C)CN(Cc1c(cc(cc1)OC)F)CC
• Canonical SMILES: CCN(Cc1ccc(cc1F)OC)Cc1noc(n1)C
• InChI: InChI=1S/C14H18FN3O2/c1-4-18(9-14-16-10(2)20-17-14)8-11-5-6-12(19-3)7-13(11)15/h5-7H,4,8-9H2,1-3H3
• InChIKey: NQZZFXQSHJJUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(2-fluoro-4-methoxyphenyl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl[(2-fluoro-4-methoxyphenyl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-(2-fluoro-4-methoxybenzyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.305365
• LogD (pH = 7.4): 2.4286923
• Log P: 2.4305148
• 摩尔折射率: 75.209 cm^3
• 极化性: 27.906687 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.27
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6