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

• ChemBase编号: 377512
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: n1c(noc1C)CN(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C13H16FN3O2/c1-9-15-13(16-19-9)8-17(2)7-10-4-5-11(14)12(6-10)18-3/h4-6H,7-8H2,1-3H3
• InChIKey: KLHNXDJGVRNNJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8449918
• LogD (pH = 7.4): 2.0768068
• Log P: 2.0807307
• 摩尔折射率: 70.4604 cm^3
• 极化性: 26.078259 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5