2-[4-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 414493
• 分子式: C13H15NO7
• 平均质量: 297.2607
• 单一同位素质量: 297.08485183
• SMILES: C(=O)(c1cc(=O)c(co1)OC)N1C(CC(=O)O)COCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C13H15NO7/c1-19-11-7-21-10(5-9(11)15)13(18)14-2-3-20-6-8(14)4-12(16)17/h5,7-8H,2-4,6H2,1H3,(H,16,17)
• InChIKey: CPDDTFIMAKLGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(5-methoxy-4-oxopyran-2-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.833655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3882241
• LogD (pH = 7.4): -3.9651253
• Log P: -0.71851873
• 摩尔折射率: 71.1037 cm^3
• 极化性: 26.847183 Å^3
• 极化表面积: 102.37 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: 7
• 质子供体: 1
• Log P: -2.07
• LOG S: 0.4
• 极化表面积: 106.28 Å^2
• 可自由旋转的化学键: 4