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

• ChemBase编号: 702510
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(oc(c1Cn1cnc(c1)CCNC(=O)C)C)c1occc1
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C16H18N4O3/c1-11-14(19-16(23-11)15-4-3-7-22-15)9-20-8-13(18-10-20)5-6-17-12(2)21/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,21)
• InChIKey: AJFOHWAKHRAEHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3089663
• LogD (pH = 7.4): 0.34235376
• Log P: 0.37396613
• 摩尔折射率: 93.4459 cm^3
• 极化性: 32.00997 Å^3
• 极化表面积: 86.09 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.6
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 6