3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 514398
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H14N4O2/c23-18-14-8-4-5-9-15(14)19-12-22(18)11-17-20-16(21-24-17)10-13-6-2-1-3-7-13/h1-9,12H,10-11H2
• InChIKey: RQSPTVJOHILSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
• Synonyms: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8325849
• LogD (pH = 7.4): 2.8329525
• Log P: 2.8329573
• Molar Refractivity: 91.6981 cm^3
• Polarizability: 32.8882 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.78
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 4