2-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 414019
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O2S/c22-15-11-5-1-2-6-12(11)19-14(20-15)17(23)21-9-4-3-7-13(21)16-18-8-10-24-16/h1-2,5-6,8,10,13H,3-4,7,9H2,(H,19,20,22)
• InChIKey: LYWHRZWSPXSYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
• Synonyms: 2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.750745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8898706
• LogD (pH = 7.4): 1.753585
• Log P: 1.8921989
• Molar Refractivity: 91.8357 cm^3
• Polarizability: 33.931618 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.82
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2