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

• ChemBase ID: 753121
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H22N2O3/c26-22(19-10-11-20(25-23(19)27)17-6-2-1-3-7-17)24-15-16-12-13-28-21-9-5-4-8-18(21)14-16/h1-11,16H,12-15H2,(H,24,26)(H,25,27)
• InChIKey: JOBXXLZAYFTJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.510205
• LogD (pH = 7.4): 2.5094655
• Log P: 2.5102146
• Molar Refractivity: 109.6934 cm^3
• Polarizability: 41.40115 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.66
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4