N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 782189
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H20N2O3S/c1-10(2)14-6-13(17-20-14)15(19)16-7-12(8-18)5-11-3-4-21-9-11/h3-4,6,9-10,12,18H,5,7-8H2,1-2H3,(H,16,19)
• InChIKey: IHNVUCHIEJSBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.398109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0930102
• LogD (pH = 7.4): 2.0930064
• Log P: 2.0930104
• 摩尔折射率: 82.6243 cm^3
• 极化性: 30.894188 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.63
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7