6-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 714819
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(noc(c1)C)C1N(Cc2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-10-8-13(17-21-10)14-6-3-7-18(14)9-11-4-2-5-12(16-11)15(19)20/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,19,20)
• InChIKey: OQASEDWOJPTISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -0.98
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.5667226
• LogD (pH = 7.4): -1.4546679
• Log P: -0.51612973
• 摩尔折射率: 76.7742 cm^3
• 极化性: 29.141832 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.301205
• 质子受体: 5