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

• ChemBase ID: 579068
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-24-19-11-10-18-12-17(15-25-20(18)13-19)14-22-21(23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,17H,5,8-9,12,14-15H2,1H3,(H,22,23)
• InChIKey: FDUDZBBXYFLOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.648753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5476532
• LogD (pH = 7.4): 3.5476534
• Log P: 3.5476534
• Molar Refractivity: 98.2217 cm^3
• Polarizability: 38.328175 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -4.84
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7