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

• ChemBase编号: 316284
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C17H14N4OS/c1-12-19-20-15(22-12)9-21-11-18-16(13-5-3-2-4-6-13)17(21)14-7-8-23-10-14/h2-8,10-11H,9H2,1H3
• InChIKey: YKRMOTGVIXHSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.178656
• LogD (pH = 7.4): 2.3583415
• Log P: 2.36134
• 摩尔折射率: 90.0991 cm^3
• 极化性: 35.919945 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.12
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4