1-ethyl-N-[(2-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 370247
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CC2OCCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C21H26N2O3/c1-3-22-11-10-17(13-20(22)24)21(25)23(15-19-9-6-12-26-19)14-18-8-5-4-7-16(18)2/h4-5,7-8,10-11,13,19H,3,6,9,12,14-15H2,1-2H3
• InChIKey: HCBZADFWTOAYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(2-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(2-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• Synonyms: 1-ethyl-N-(2-methylbenzyl)-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.329292
• LogD (pH = 7.4): 2.3292928
• Log P: 2.3292928
• Molar Refractivity: 103.2139 cm^3
• Polarizability: 39.040123 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.08
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6