3-(1H-imidazol-2-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase ID: 407319
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)ccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H21N3O3/c1-26-18-7-3-4-15-10-14(13-27-19(15)18)12-24-21(25)17-6-2-5-16(11-17)20-22-8-9-23-20/h2-9,11,14H,10,12-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: NABCRLLNPKILQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6219845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.920254
• LogD (pH = 7.4): 2.5561373
• Log P: 2.5846508
• Molar Refractivity: 113.0247 cm^3
• Polarizability: 39.662785 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: 2.96
• LOG S: -4.38
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5