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

• ChemBase编号: 455156
• 分子式: C13H15F2N3O
• 平均质量: 267.2745064
• 单一同位素质量: 267.11831856
• SMILES: n1c(noc1C)CN(Cc1cc(c(cc1)F)F)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H15F2N3O/c1-3-18(8-13-16-9(2)19-17-13)7-10-4-5-11(14)12(15)6-10/h4-6H,3,7-8H2,1-2H3
• InChIKey: GPXCMZBRWIZETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-difluorophenyl)methyl](ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(3,4-difluorophenyl)methyl](ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (3,4-difluorobenzyl)ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4877167
• LogD (pH = 7.4): 2.7685063
• Log P: 2.7735696
• 摩尔折射率: 68.9622 cm^3
• 极化性: 25.110062 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.18
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5