3-[5-(ethylcarbamoyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 693926
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(C(=O)NCC)cnc(c2cc(C(=O)O)ccc2)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N2O3/c1-2-16-14(18)12-6-7-13(17-9-12)10-4-3-5-11(8-10)15(19)20/h3-9H,2H2,1H3,(H,16,18)(H,19,20)
• InChIKey: NTEJOOOWXIYLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(ethylcarbamoyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(ethylcarbamoyl)pyridin-2-yl]benzoic acid
• Synonyms: 3-{5-[(ethylamino)carbonyl]pyridin-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9997714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32610616
• LogD (pH = 7.4): -1.3054284
• Log P: 1.5756869
• Molar Refractivity: 74.6452 cm^3
• Polarizability: 29.216242 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.04
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4