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

• ChemBase编号: 864418
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H16N4O3S/c1-8(2)15-17-9(3)12(23-15)13(20)16-7-11-18-14(22-19-11)10-5-4-6-21-10/h4-6,8H,7H2,1-3H3,(H,16,20)
• InChIKey: JSYJFIHMQAKERZ-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}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4788065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4621356
• LogD (pH = 7.4): 2.462192
• Log P: 2.462193
• 摩尔折射率: 95.4911 cm^3
• 极化性: 31.975605 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5