2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 471863
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C2N(Cc3c(C(=O)O)cccn3)CCC2)c(onc1C)C
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H19N3O3/c1-10-15(11(2)22-18-10)14-6-4-8-19(14)9-13-12(16(20)21)5-3-7-17-13/h3,5,7,14H,4,6,8-9H2,1-2H3,(H,20,21)
• InChIKey: OHUCHBRUDZBRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1614277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3751839
• LogD (pH = 7.4): -1.5994154
• Log P: -1.3758478
• Molar Refractivity: 82.1848 cm^3
• Polarizability: 30.891556 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: 1.14
• LOG S: -2.37
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4