N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 597706
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-12(2)16-8-7-15(19(23)21-16)18(22)20-10-13-9-14-5-3-4-6-17(14)24-11-13/h3-8,12-13H,9-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: DVFFORVDSRBVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8988634
• LogD (pH = 7.4): 1.8986709
• Log P: 1.898866
• Molar Refractivity: 94.1252 cm^3
• Polarizability: 35.420757 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: 2.05
• LOG S: -3.33
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4