1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 574561
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1)C
• InChI: InChI=1S/C20H22N2O4/c1-13(2)9-14-10-18(26-21-14)19(24)22-8-7-20(12-22)11-16(23)15-5-3-4-6-17(15)25-20/h3-6,10,13H,7-9,11-12H2,1-2H3
• InChIKey: YDVXWKZTFXPREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(3-isobutyl-5-isoxazolyl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526491
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1312873
• LogD (pH = 7.4): 2.1312876
• Log P: 2.131288
• Molar Refractivity: 96.1688 cm^3
• Polarizability: 36.392883 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -3.34
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3