2-{[1-(1,2-oxazinan-2-yl)-1-oxopropan-2-yl]sulfanyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 456867
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC(C(=O)N1OCCCC1)C
• Canonical SMILES: O=C(C(Sc1nc2ccccc2c(=O)[nH]1)C)N1CCCCO1
• InChI: InChI=1S/C15H17N3O3S/c1-10(14(20)18-8-4-5-9-21-18)22-15-16-12-7-3-2-6-11(12)13(19)17-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17,19)
• InChIKey: ADOGPJVRPHRRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1,2-oxazinan-2-yl)-1-oxopropan-2-yl]sulfanyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[1-(1,2-oxazinan-2-yl)-1-oxopropan-2-yl]sulfanyl}-3H-quinazolin-4-one
• Synonyms: 2-{[1-methyl-2-(1,2-oxazinan-2-yl)-2-oxoethyl]thio}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.984693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.079934
• LogD (pH = 7.4): 2.0702353
• Log P: 2.0800848
• Molar Refractivity: 86.5421 cm^3
• Polarizability: 32.18057 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.71
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3