[(2,4-difluoro-3-methoxyphenyl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 531434
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(c(c(cc1)F)OC)F)CC
• Canonical SMILES: CCN(Cc1ccc(c(c1F)OC)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23F2N3O2/c1-5-22(10-14-20-15(24-21-14)8-11(2)3)9-12-6-7-13(18)17(23-4)16(12)19/h6-7,11H,5,8-10H2,1-4H3
• InChIKey: SZSQCKKLYAFBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluoro-3-methoxyphenyl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(2,4-difluoro-3-methoxyphenyl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: (2,4-difluoro-3-methoxybenzyl)ethyl[(5-isobutyl-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): 3.8852897
• LogD (pH = 7.4): 3.9536798
• Log P: 3.9546254
• 摩尔折射率: 89.2019 cm^3
• 极化性: 33.13699 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.52
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8