2-(thiomorpholine-4-carbonyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 865830
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCSCC1
• InChI: InChI=1S/C13H13N3O2S/c17-12-9-3-1-2-4-10(9)14-11(15-12)13(18)16-5-7-19-8-6-16/h1-4H,5-8H2,(H,14,15,17)
• InChIKey: FREOWRLIIYDCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholine-4-carbonyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(thiomorpholine-4-carbonyl)-3H-quinazolin-4-one
• Synonyms: 2-(4-thiomorpholinylcarbonyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7627597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73250383
• LogD (pH = 7.4): 0.5990934
• Log P: 0.7346029
• Molar Refractivity: 76.1605 cm^3
• Polarizability: 27.76096 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.03
• LOG S: -2.65
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1