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

• ChemBase ID: 408384
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(=O)cc(C(=O)NCC2Cc3c(OC2)cccc3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O3/c1-2-20-8-7-15(10-17(20)21)18(22)19-11-13-9-14-5-3-4-6-16(14)23-12-13/h3-8,10,13H,2,9,11-12H2,1H3,(H,19,22)
• InChIKey: HMAMISYLWZTXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2375922
• LogD (pH = 7.4): 1.2375929
• Log P: 1.2375929
• Molar Refractivity: 88.8807 cm^3
• Polarizability: 33.58092 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.73
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 4