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

• ChemBase编号: 443746
• 分子式: C15H19ClFN3O3
• 平均质量: 343.7810632
• 单一同位素质量: 343.10989738
• SMILES: n1c(onc1COC)CN(Cc1cc(c(c(c1)Cl)OC)F)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cc(F)c(c(c1)Cl)OC)CC
• InChI: InChI=1S/C15H19ClFN3O3/c1-4-20(8-14-18-13(9-21-2)19-23-14)7-10-5-11(16)15(22-3)12(17)6-10/h5-6H,4,7-9H2,1-3H3
• InChIKey: LOHQNHXSBSJZCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.101418
• LogD (pH = 7.4): 2.7458148
• Log P: 2.7651331
• 摩尔折射率: 86.4672 cm^3
• 极化性: 32.502064 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.35
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8