N-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}cyclopropanecarboxamide

• ChemBase ID: 570105
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C(=O)(C1CC1)Nc1cc(CC2Cc3c(OC2)c(OC)ccc3)ccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cccc(c1)NC(=O)C1CC1
• InChI: InChI=1S/C21H23NO3/c1-24-19-7-3-5-17-11-15(13-25-20(17)19)10-14-4-2-6-18(12-14)22-21(23)16-8-9-16/h2-7,12,15-16H,8-11,13H2,1H3,(H,22,23)
• InChIKey: OSNNHYFDZMXNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}cyclopropanecarboxamide
• Synonyms: N-{3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1032124
• LogD (pH = 7.4): 4.1032124
• Log P: 4.1032124
• Molar Refractivity: 98.3248 cm^3
• Polarizability: 37.433666 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: 3.83
• LOG S: -4.93
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5