[(4-fluorophenyl)methyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 330979
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: c1(nc(on1)CN(Cc1ccc(F)cc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN3O4/c1-24(11-13-5-7-14(21)8-6-13)12-17-22-20(23-28-17)15-9-10-16(25-2)19(27-4)18(15)26-3/h5-10H,11-12H2,1-4H3
• InChIKey: ZDKBCKVCAZUQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (4-fluorobenzyl)methyl{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2619689
• LogD (pH = 7.4): 3.4445884
• Log P: 3.5319018
• 摩尔折射率: 114.1735 cm^3
• 极化性: 39.604046 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.54
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5