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

• ChemBase ID: 776761
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C(=O)(NC1CC1)c1ccc(CC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C21H23NO3/c1-24-19-9-6-17-11-15(13-25-20(17)12-19)10-14-2-4-16(5-3-14)21(23)22-18-7-8-18/h2-6,9,12,15,18H,7-8,10-11,13H2,1H3,(H,22,23)
• InChIKey: FXEYQOISIHIYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6255865
• LogD (pH = 7.4): 3.6255867
• Log P: 3.6255867
• Molar Refractivity: 97.2489 cm^3
• Polarizability: 37.22429 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -4.72
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5