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

• ChemBase编号: 662618
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c1(nc(on1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C22H23FN4O4/c1-27(11-15-10-13-9-14(23)5-7-17(13)24-15)12-19-25-22(26-31-19)16-6-8-18(28-2)21(30-4)20(16)29-3/h5-10,24H,11-12H2,1-4H3
• InChIKey: HWXNZWOKPQNRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.733386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.278505
• LogD (pH = 7.4): 3.443525
• Log P: 3.5267282
• 摩尔折射率: 125.1375 cm^3
• 极化性: 44.778416 Å^3
• 极化表面积: 85.64 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: 1
• Log P: 2.36
• LOG S: -4.09
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 5