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

• ChemBase ID: 854563
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C17H18N2O3/c1-21-14-6-5-13-8-12(11-22-16(13)9-14)10-19-17(20)15-4-2-3-7-18-15/h2-7,9,12H,8,10-11H2,1H3,(H,19,20)
• InChIKey: ZNFPBROIDNJVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.846511
• LogD (pH = 7.4): 1.8465283
• Log P: 1.8465285
• Molar Refractivity: 82.4394 cm^3
• Polarizability: 31.697416 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.02
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4