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

• ChemBase编号: 423790
• 分子式: C17H13N5O2S
• 平均质量: 351.38242
• 单一同位素质量: 351.07899568
• SMILES: c1(nc(no1)Cn1c(c2sc(cc2)c2ccccc2)ncc1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)Cn1ccnc1c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C17H13N5O2S/c18-15(23)17-20-14(21-24-17)10-22-9-8-19-16(22)13-7-6-12(25-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,23)
• InChIKey: LRSHHICMYYDQHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.18588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2413669
• LogD (pH = 7.4): 2.4871101
• Log P: 2.4916396
• 摩尔折射率: 104.1163 cm^3
• 极化性: 36.3442 Å^3
• 极化表面积: 99.83 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 5