6-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 522544
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: n1c(c2c3c([nH]c(=O)c2)ccc(c3)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15N3O3/c1-9-2-3-13-11(6-9)12(7-14(20)17-13)16-18-15(19-22-16)10-4-5-21-8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,17,20)
• InChIKey: TWZSGTPFRHEQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-quinolin-2-one
• Synonyms: 6-methyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5323234
• LogD (pH = 7.4): 2.5323231
• Log P: 2.5323234
• Molar Refractivity: 92.5865 cm^3
• Polarizability: 29.900822 Å^3
• Polar Surface Area: 77.25 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: 1.36
• LOG S: -2.53
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 2