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

• ChemBase编号: 782673
• 分子式: C13H15ClFN3O2
• 平均质量: 299.7285032
• 单一同位素质量: 299.08368264
• SMILES: n1c(onc1C)CN(Cc1cc(c(c(c1)Cl)OC)F)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C13H15ClFN3O2/c1-8-16-12(20-17-8)7-18(2)6-9-4-10(14)13(19-3)11(15)5-9/h4-5H,6-7H2,1-3H3
• InChIKey: HDFIKHLBHCOQQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1183038
• LogD (pH = 7.4): 2.6321855
• Log P: 2.6449187
• 摩尔折射率: 75.2652 cm^3
• 极化性: 28.038116 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: 1.9
• LOG S: -2.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5