N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 785358
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C20H23N3O3/c1-11-8-12(2)22-19(25)17(11)18(24)21-10-16-23-14-9-13(20(3,4)5)6-7-15(14)26-16/h6-9H,10H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: NMUADBBYMXEALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.026396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1555858
• LogD (pH = 7.4): 2.1554968
• Log P: 2.155588
• Molar Refractivity: 100.2102 cm^3
• Polarizability: 38.886585 Å^3
• Polar Surface Area: 84.23 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: 2.46
• LOG S: -3.87
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4