N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 468487
• 分子式: C14H14N4O3S
• 平均质量: 318.35096
• 单一同位素质量: 318.07866133
• SMILES: n1c(onc1CNC(=O)c1nc(sc1)CCC)c1occc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H14N4O3S/c1-2-4-12-16-9(8-22-12)13(19)15-7-11-17-14(21-18-11)10-5-3-6-20-10/h3,5-6,8H,2,4,7H2,1H3,(H,15,19)
• InChIKey: JNJXXOXCOQWMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.232022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.358557
• LogD (pH = 7.4): 2.3585594
• Log P: 2.3585594
• 摩尔折射率: 90.77 cm^3
• 极化性: 30.225515 Å^3
• 极化表面积: 94.05 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: 2.68
• LOG S: -3.81
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6