2-(3-methyl-1,2-oxazol-5-yl)-N-[3-(oxolan-3-yl)propyl]acetamide

• ChemBase编号: 650693
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: n1oc(cc1C)CC(=O)NCCCC1COCC1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCCCC1COCC1
• InChI: InChI=1S/C13H20N2O3/c1-10-7-12(18-15-10)8-13(16)14-5-2-3-11-4-6-17-9-11/h7,11H,2-6,8-9H2,1H3,(H,14,16)
• InChIKey: NUDUBGAVSPZPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[3-(oxolan-3-yl)propyl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[3-(oxolan-3-yl)propyl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[3-(tetrahydrofuran-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.057642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30999494
• LogD (pH = 7.4): 0.3099997
• Log P: 0.30999976
• 摩尔折射率: 67.89 cm^3
• 极化性: 25.860012 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.89
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6