5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 657423
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18ClN3O3/c1-12-5-3-6-13(2)17(12)27-20-14(7-4-8-22-20)10-23-18(25)16-9-15(21)11-24-19(16)26/h3-9,11H,10H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: YXCAJSDNFAYFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.157688
• LogD (pH = 7.4): 3.1522808
• Log P: 3.157823
• Molar Refractivity: 104.6471 cm^3
• Polarizability: 39.238922 Å^3
• Polar Surface Area: 80.32 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: 1.42
• LOG S: -3.21
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5