2-{4-[3-(methylcarbamoyl)pyridin-2-yl]phenyl}acetic acid

• ChemBase ID: 463523
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c(nccc1)c1ccc(CC(=O)O)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C15H14N2O3/c1-16-15(20)12-3-2-8-17-14(12)11-6-4-10(5-7-11)9-13(18)19/h2-8H,9H2,1H3,(H,16,20)(H,18,19)
• InChIKey: RNJXXIMPFFONST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(methylcarbamoyl)pyridin-2-yl]phenyl}acetic acid
• IUPAC Traditional name: {4-[3-(methylcarbamoyl)pyridin-2-yl]phenyl}acetic acid
• Synonyms: (4-{3-[(methylamino)carbonyl]pyridin-2-yl}phenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0702147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16549557
• LogD (pH = 7.4): -1.7410755
• Log P: 0.98030007
• Molar Refractivity: 73.948 cm^3
• Polarizability: 29.243263 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: 0.89
• LOG S: -1.93
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4