N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 345838
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(24-11-20-12)7-4-8-18-16(22)9-21-10-19-14-6-3-2-5-13(14)17(21)23/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,18,22)
• InChIKey: WSYKHDUGRVMFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2219664
• LogD (pH = 7.4): 1.2234213
• Log P: 1.2234399
• Molar Refractivity: 94.3062 cm^3
• Polarizability: 34.5672 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.44
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6