[4-(5-propyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]methanol

• ChemBase编号: 858869
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(C(=O)N2C(COCC2)CO)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCOCC1CO
• InChI: InChI=1S/C12H18N2O4/c1-2-3-10-6-11(13-18-10)12(16)14-4-5-17-8-9(14)7-15/h6,9,15H,2-5,7-8H2,1H3
• InChIKey: YVGRCZILRUFDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-propyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-(5-propyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]methanol
• 别名: {4-[(5-propyl-3-isoxazolyl)carbonyl]-3-morpholinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.020027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33945096
• LogD (pH = 7.4): 0.33945096
• Log P: 0.33945096
• 摩尔折射率: 65.3115 cm^3
• 极化性: 24.510868 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.12
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4