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

• ChemBase ID: 374275
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(onc(c1)C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-10-8-14(21-17-10)13-5-3-7-18(13)9-12-11(15(19)20)4-2-6-16-12/h2,4,6,8,13H,3,5,7,9H2,1H3,(H,19,20)
• InChIKey: SSIOMYARXNNPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1618216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6161662
• LogD (pH = 7.4): -1.9853457
• Log P: -1.6133146
• Molar Refractivity: 76.9126 cm^3
• Polarizability: 29.134096 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.13
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4