5-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 635479
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1onc(c1)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H27N3O2S/c1-12(2)16-11-15(19-22-16)17(21)18-13-3-7-20(8-4-13)14-5-9-23-10-6-14/h11-14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: HYFWQPDKRHSGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.519245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5564612
• LogD (pH = 7.4): -0.11987402
• Log P: 1.7644808
• 摩尔折射率: 95.1526 cm^3
• 极化性: 36.15829 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4