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

• ChemBase编号: 336129
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: c1(nnc(o1)C)CN(Cc1c(c(F)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1F)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C13H16FN3O2/c1-9-15-16-12(19-9)8-17(2)7-10-5-4-6-11(14)13(10)18-3/h4-6H,7-8H2,1-3H3
• InChIKey: UHHWNVUFGJLOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4326779
• LogD (pH = 7.4): 0.79455125
• Log P: 0.8018173
• 摩尔折射率: 70.5862 cm^3
• 极化性: 26.07845 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