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

• ChemBase编号: 567579
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H25N3O2S/c1-2-12-11-15(21-18-12)16(20)17-13-3-7-19(8-4-13)14-5-9-22-10-6-14/h11,13-14H,2-10H2,1H3,(H,17,20)
• InChIKey: OGQDPZCHGHEUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.594819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2688527
• LogD (pH = 7.4): -0.8169425
• Log P: 1.0434811
• 摩尔折射率: 90.4752 cm^3
• 极化性: 34.319405 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: 0.72
• LOG S: -2.17
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4