3-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 681345
• Molecular Formular: C16H12N6O2
• Molecular Mass: 320.30548
• Monoisotopic Mass: 320.10217365
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(c1nc(no1)c1nnccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cccc2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H12N6O2/c1-10(15-19-14(21-24-15)13-7-4-8-18-20-13)22-9-17-12-6-3-2-5-11(12)16(22)23/h2-10H,1H3
• InChIKey: MQJYCRWIVWHNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-one
• Synonyms: 3-{1-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4120066
• LogD (pH = 7.4): 1.4123966
• Log P: 1.4124016
• Molar Refractivity: 99.5912 cm^3
• Polarizability: 31.9199 Å^3
• Polar Surface Area: 97.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.19
• LOG S: -2.55
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 3