6-ethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 857457
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-2-16-10-15(11-18(22)21-16)19(23)20-12-13-7-8-24-17-6-4-3-5-14(17)9-13/h3-6,10-11,13H,2,7-9,12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: FDTWNVAMDZOTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.7847136
• LogD (pH = 7.4): 1.7846045
• Log P: 1.784716
• Molar Refractivity: 94.2783 cm^3
• Polarizability: 35.42078 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.9380455
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.13
• LOG S: -3.4
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2