2-{4-[4-(ethylcarbamoyl)pyridin-2-yl]phenyl}acetic acid

• ChemBase ID: 617127
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: C(=O)(c1cc(ncc1)c1ccc(CC(=O)O)cc1)NCC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C16H16N2O3/c1-2-17-16(21)13-7-8-18-14(10-13)12-5-3-11(4-6-12)9-15(19)20/h3-8,10H,2,9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: CTOWXVPOZXZXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(ethylcarbamoyl)pyridin-2-yl]phenyl}acetic acid
• IUPAC Traditional name: {4-[4-(ethylcarbamoyl)pyridin-2-yl]phenyl}acetic acid
• Synonyms: (4-{4-[(ethylamino)carbonyl]pyridin-2-yl}phenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0244803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30909753
• LogD (pH = 7.4): -1.323265
• Log P: 1.5967734
• Molar Refractivity: 78.6966 cm^3
• Polarizability: 31.081244 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.4
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5