[(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 348869
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)CC)c1scc(c1)CN(C)C
• Canonical SMILES: CCc1onc(n1)Cn1cnc(c1c1scc(c1)CN(C)C)c1ccccc1
• InChI: InChI=1S/C21H23N5OS/c1-4-19-23-18(24-27-19)12-26-14-22-20(16-8-6-5-7-9-16)21(26)17-10-15(13-28-17)11-25(2)3/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: CUAZDKMKZILAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylimidazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9887623
• LogD (pH = 7.4): 2.8364477
• Log P: 4.0448914
• 摩尔折射率: 112.927 cm^3
• 极化性: 44.826 Å^3
• 极化表面积: 59.98 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: 3.46
• LOG S: -4.01
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7