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

• ChemBase ID: 583267
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(nccc1)c1ccc(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-8-5-17-11-15(14-27-20(17)12-19)13-22-21(25)16-3-6-18(7-4-16)24-10-2-9-23-24/h2-10,12,15H,11,13-14H2,1H3,(H,22,25)
• InChIKey: KVFBLODQNXCDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7641115
• LogD (pH = 7.4): 2.7641685
• Log P: 2.7641692
• Molar Refractivity: 103.33 cm^3
• Polarizability: 39.65949 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.33
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5