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

• ChemBase ID: 548290
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-4-3-16-10-15(13-24-18(16)11-17)12-21-19(22)5-2-14-6-8-20-9-7-14/h3-4,6-9,11,15H,2,5,10,12-13H2,1H3,(H,21,22)
• InChIKey: UUPQHNBZXOEDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2741995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7688465
• LogD (pH = 7.4): 1.8836713
• Log P: 1.8854122
• Molar Refractivity: 91.4638 cm^3
• Polarizability: 35.584282 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -1.75
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6