N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 462446
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-18-8-6-14(7-9-18)20-17(12-23-24-20)11-22-21(25)16-10-15-4-2-3-5-19(15)27-13-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: WLZLJAQMEPJCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9993482
• LogD (pH = 7.4): 2.999477
• Log P: 2.9994786
• Molar Refractivity: 102.764 cm^3
• Polarizability: 40.554092 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: 2.54
• LOG S: -4.02
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5