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

• ChemBase编号: 380648
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)Cc2cccc(c2)F)C)ccc1OC
• InChI: InChI=1S/C21H24FN3O3/c1-25(10-9-15-7-8-18(26-2)19(12-15)27-3)14-21-23-20(24-28-21)13-16-5-4-6-17(22)11-16/h4-8,11-12H,9-10,13-14H2,1-3H3
• InChIKey: BFBGADGWCQPCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3008087
• LogD (pH = 7.4): 3.7679582
• Log P: 3.9650633
• 摩尔折射率: 106.4005 cm^3
• 极化性: 39.91227 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7