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

• ChemBase编号: 689662
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c20-11-15(12-6-8-23-9-7-12)18-17(21)14-10-16(22-19-14)13-4-2-1-3-5-13/h1-5,10,12,15,20H,6-9,11H2,(H,18,21)
• InChIKey: VSXFIQHSNAYWJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.830264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0481105
• LogD (pH = 7.4): 2.048109
• Log P: 2.0481105
• 摩尔折射率: 91.3504 cm^3
• 极化性: 35.950943 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.78
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5