1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 402255
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(=O)cc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)ccn1CC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C19H22N2O4/c1-3-21-8-7-15(10-17(21)22)19(23)20-11-13-9-14-5-4-6-16(24-2)18(14)25-12-13/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: GWAQRBCRYAQHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxopyridine-4-carboxamide
• Synonyms: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.079921
• LogD (pH = 7.4): 1.0799217
• Log P: 1.0799217
• Molar Refractivity: 95.3439 cm^3
• Polarizability: 36.111378 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.8
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5