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

• ChemBase编号: 626549
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c1(nc(on1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)c1sccc1
• Canonical SMILES: CN(Cc1[nH]c2c(c1)cc(cc2)F)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H15FN4OS/c1-22(9-13-8-11-7-12(18)4-5-14(11)19-13)10-16-20-17(21-23-16)15-3-2-6-24-15/h2-8,19H,9-10H2,1H3
• InChIKey: HRTJEGLPVZQMPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.733386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5106473
• LogD (pH = 7.4): 3.6721952
• Log P: 3.7546115
• 摩尔折射率: 102.6378 cm^3
• 极化性: 35.88721 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.91
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5