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

• ChemBase ID: 508130
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(CNC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)NCc1cccc(c1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C21H25NO3/c1-3-21(23)22-13-16-6-4-5-15(9-16)10-17-11-18-7-8-19(24-2)12-20(18)25-14-17/h4-9,12,17H,3,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: CJUFASQMWQFWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.730857
• LogD (pH = 7.4): 3.730857
• Log P: 3.730857
• Molar Refractivity: 98.6067 cm^3
• Polarizability: 38.170475 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.78
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6