N-(2,3-dihydroxypropyl)-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 710852
• 分子式: C11H18N2O4
• 平均质量: 242.27162
• 单一同位素质量: 242.12665707
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1noc(c1)C(C)C)C)O
• InChI: InChI=1S/C11H18N2O4/c1-7(2)10-4-9(12-17-10)11(16)13(3)5-8(15)6-14/h4,7-8,14-15H,5-6H2,1-3H3
• InChIKey: SIWYFDIMWVUIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-5-isopropyl-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.982529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21174645
• LogD (pH = 7.4): -0.21174656
• Log P: -0.21174644
• 摩尔折射率: 62.3999 cm^3
• 极化性: 23.326702 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -0.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5