3-{4-[5-(acetamidomethyl)pyridin-2-yl]phenyl}propanoic acid

• ChemBase ID: 633099
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: n1c(c2ccc(cc2)CCC(=O)O)ccc(c1)CNC(=O)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ccc(cn1)CNC(=O)C
• InChI: InChI=1S/C17H18N2O3/c1-12(20)18-10-14-4-8-16(19-11-14)15-6-2-13(3-7-15)5-9-17(21)22/h2-4,6-8,11H,5,9-10H2,1H3,(H,18,20)(H,21,22)
• InChIKey: VJBOQXLEHUNJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(acetamidomethyl)pyridin-2-yl]phenyl}propanoic acid
• IUPAC Traditional name: 3-{4-[5-(acetamidomethyl)pyridin-2-yl]phenyl}propanoic acid
• Synonyms: 3-(4-{5-[(acetylamino)methyl]pyridin-2-yl}phenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7241912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57911915
• LogD (pH = 7.4): -1.1289709
• Log P: 1.2230427
• Molar Refractivity: 82.4911 cm^3
• Polarizability: 33.137535 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.03
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6