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

• ChemBase编号: 349372
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(nc(no1)Cn1c(c2oc(cc2)CCC)ncc1)C(=O)N
• Canonical SMILES: CCCc1ccc(o1)c1nccn1Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C14H15N5O3/c1-2-3-9-4-5-10(21-9)13-16-6-7-19(13)8-11-17-14(12(15)20)22-18-11/h4-7H,2-3,8H2,1H3,(H2,15,20)
• InChIKey: NKXUKIGKHABTFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.185843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.329791
• LogD (pH = 7.4): 1.4171906
• Log P: 1.4184936
• 摩尔折射率: 88.9717 cm^3
• 极化性: 29.13943 Å^3
• 极化表面积: 112.97 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.92
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 6