N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 826578
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c[nH]c(=O)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H18N2O4/c1-22-14-4-2-12-6-11(10-23-15(12)7-14)8-19-17(21)13-3-5-16(20)18-9-13/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: NQAUQALOCLNSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49943376
• LogD (pH = 7.4): 0.49918824
• Log P: 0.4994377
• Molar Refractivity: 85.6986 cm^3
• Polarizability: 32.437363 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -1.82
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4