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

• ChemBase ID: 790310
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C21H25NO3/c1-3-21(23)22-13-18-7-5-4-6-16(18)10-15-11-17-8-9-19(24-2)12-20(17)25-14-15/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: HCNYJENLFNCIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531712
• 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: 38.170704 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