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

• ChemBase ID: 750727
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C19H20N2O4/c1-2-5-13-10-15(20-25-13)18(23)21-9-8-19(12-21)11-16(22)14-6-3-4-7-17(14)24-19/h3-4,6-7,10H,2,5,8-9,11-12H2,1H3
• InChIKey: FCUPRYKPHNSHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526715
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2002957
• LogD (pH = 7.4): 2.2002954
• Log P: 2.200296
• Molar Refractivity: 91.826 cm^3
• Polarizability: 34.562008 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: 1.67
• LOG S: -3.11
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3