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

• ChemBase编号: 447122
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(n1)Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C20H22FN3O2/c1-14(17-9-4-5-10-18(17)25-3)24(2)13-20-22-19(23-26-20)12-15-7-6-8-16(21)11-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: IVJGGLYEWKACRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(2-methoxyphenyl)ethyl]methylamine
• 别名: N-{[3-(3-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): 3.579522
• LogD (pH = 7.4): 4.274832
• Log P: 4.2973423
• 摩尔折射率: 99.6011 cm^3
• 极化性: 37.44973 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: -3.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6