N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 704514
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H21N3O3/c1-10-8-13(16(21)18-11(10)2)17(22)20(3)9-14-12-6-4-5-7-15(12)23-19-14/h8H,4-7,9H2,1-3H3,(H,18,21)
• InChIKey: KRCCMVJIYHHMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N,5,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0767844
• LogD (pH = 7.4): 1.0766907
• Log P: 1.0767868
• Molar Refractivity: 88.8824 cm^3
• Polarizability: 32.446262 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.21
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3