({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 729172
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(n1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C20H22FN3O2/c1-14(16-9-5-7-11-18(16)25-3)24(2)13-20-22-19(23-26-20)12-15-8-4-6-10-17(15)21/h4-11,14H,12-13H2,1-3H3
• InChIKey: DCMXFKYRRXXOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(2-methoxyphenyl)ethyl]methylamine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5802205
• LogD (pH = 7.4): 4.274875
• Log P: 4.2973423
• 摩尔折射率: 99.6011 cm^3
• 极化性: 37.45119 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.22
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6