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

• ChemBase ID: 671101
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c2c(C(=O)NCC3Cc4c(OC3)cc(cc4)OC)cccc2)ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H21N3O3/c1-26-16-7-6-15-10-14(13-27-19(15)11-16)12-24-21(25)18-5-3-2-4-17(18)20-22-8-9-23-20/h2-9,11,14H,10,12-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: WHARCKXJRPXTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0184162
• LogD (pH = 7.4): 2.5656636
• Log P: 2.5846508
• Molar Refractivity: 113.0247 cm^3
• Polarizability: 39.66622 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.65
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5