4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 487961
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: N1(C(=O)COc2c1cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1COc2c(N1Cc1noc(n1)C1CCCO1)cccc2
• InChI: InChI=1S/C15H15N3O4/c19-14-9-21-11-5-2-1-4-10(11)18(14)8-13-16-15(22-17-13)12-6-3-7-20-12/h1-2,4-5,12H,3,6-9H2
• InChIKey: VJQFPZFOVKWFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2087576
• LogD (pH = 7.4): 1.2087576
• Log P: 1.2087576
• Molar Refractivity: 76.8608 cm^3
• Polarizability: 29.122522 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.74
• LOG S: -2.03
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 3