N-[2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 783066
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)CCNC(=O)C)c1c(ccs1)C
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H20N4O2S/c1-11-5-7-24-16(11)17-20-15(12(2)23-17)9-21-8-14(19-10-21)4-6-18-13(3)22/h5,7-8,10H,4,6,9H2,1-3H3,(H,18,22)
• InChIKey: WMACDXSOMJRPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}imidazol-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3070755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92135555
• LogD (pH = 7.4): 1.5726765
• Log P: 1.6042889
• 摩尔折射率: 102.9861 cm^3
• 极化性: 35.547714 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6