6-ethyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 693130
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)c1cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C19H21N3O3/c1-3-14-10-13(11-17(23)21-14)19(24)20-8-4-5-18-22-15-7-6-12(2)9-16(15)25-18/h6-7,9-11H,3-5,8H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: NKDBAOLWLQACEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7765954
• LogD (pH = 7.4): 1.7764874
• Log P: 1.7765988
• Molar Refractivity: 96.2068 cm^3
• Polarizability: 37.04776 Å^3
• Polar Surface Area: 84.23 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: 1.95
• LOG S: -3.34
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 6