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

• ChemBase编号: 611822
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc(c(c(c1)Cl)OC)F)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C17H23ClFN3O2/c1-5-22(10-15-20-16(24-21-15)6-11(2)3)9-12-7-13(18)17(23-4)14(19)8-12/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: FOEGYDSWRVPONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: (3-chloro-5-fluoro-4-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): 4.117909
• LogD (pH = 7.4): 4.36752
• Log P: 4.371843
• 摩尔折射率: 93.7903 cm^3
• 极化性: 35.341423 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: 3.88
• LOG S: -4.1
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8