4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine-2-carboxylic acid

• ChemBase编号: 362197
• 分子式: C14H14FN3O4
• 平均质量: 307.2770632
• 单一同位素质量: 307.09683416
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C14H14FN3O4/c1-8-2-3-10-16-11(12(15)18(10)6-8)13(19)17-4-5-22-9(7-17)14(20)21/h2-3,6,9H,4-5,7H2,1H3,(H,20,21)
• InChIKey: MEUIIRGQHJDTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine-2-carboxylic acid
• 别名: 4-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2826903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7900652
• LogD (pH = 7.4): -2.9803817
• Log P: 0.19904774
• 摩尔折射率: 74.5527 cm^3
• 极化性: 27.47815 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.31
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2