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

• ChemBase编号: 553152
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H22N4O2S/c1-2-6-14-18-12(10-23-14)16(21)17-9-13-19-15(20-22-13)11-7-4-3-5-8-11/h10-11H,2-9H2,1H3,(H,17,21)
• InChIKey: YDEYPQAVMBMLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4355361
• LogD (pH = 7.4): 3.4355383
• Log P: 3.4355385
• 摩尔折射率: 88.9204 cm^3
• 极化性: 33.26119 Å^3
• 极化表面积: 80.91 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: 2.56
• LOG S: -3.83
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6