2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 411067
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)NCCc1nccs1)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)NCCc1nccs1
• InChI: InChI=1S/C16H16N4O2S/c1-11(15(21)18-7-6-14-17-8-9-23-14)20-10-19-13-5-3-2-4-12(13)16(20)22/h2-5,8-11H,6-7H2,1H3,(H,18,21)
• InChIKey: NKDMMUPAXWOOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.490631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1038164
• LogD (pH = 7.4): 1.1053246
• Log P: 1.1053439
• Molar Refractivity: 88.9409 cm^3
• Polarizability: 32.816395 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -3.3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5