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

• ChemBase ID: 671441
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C18H18N2O4/c1-2-12-9-16(24-19-12)17(22)20-8-7-18(11-20)10-14(21)13-5-3-4-6-15(13)23-18/h3-6,9H,2,7-8,10-11H2,1H3
• InChIKey: IMZXCIBCBYSBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-ethyl-1,2-oxazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(3-ethyl-1,2-oxazole-5-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(3-ethylisoxazol-5-yl)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): 1.3996994
• LogD (pH = 7.4): 1.3996999
• Log P: 1.3997003
• Molar Refractivity: 87.0192 cm^3
• Polarizability: 32.727608 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.38
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 2