1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 561025
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: C(=O)(N1CC2(Oc3c(C(=O)C2)cccc3)CC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C21H18N4O3/c26-17-11-21(28-18-8-4-3-7-16(17)18)9-10-25(12-21)20(27)15-6-2-1-5-14(15)19-22-13-23-24-19/h1-8,13H,9-12H2,(H,22,23,24)
• InChIKey: JXDHEFHDQSPKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9538547
• LogD (pH = 7.4): 1.9383175
• Log P: 1.9540949
• Molar Refractivity: 114.7539 cm^3
• Polarizability: 39.2889 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.98
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2