5-(5-chloro-2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase ID: 862342
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1(C(=O)N)cc(c2c(ccc(c2)Cl)OC)cnc1
• Canonical SMILES: COc1ccc(cc1c1cncc(c1)C(=O)N)Cl
• InChI: InChI=1S/C13H11ClN2O2/c1-18-12-3-2-10(14)5-11(12)8-4-9(13(15)17)7-16-6-8/h2-7H,1H3,(H2,15,17)
• InChIKey: BFHUYNQPSPBBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(5-chloro-2-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: 5-(5-chloro-2-methoxyphenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.509684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6982536
• LogD (pH = 7.4): 1.6997931
• Log P: 1.6998124
• Molar Refractivity: 69.3837 cm^3
• Polarizability: 27.588633 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.77
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3