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

• ChemBase ID: 453062
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O2S2/c1-2-24-17-19-11(10-25-17)9-15(22)18-8-7-14-20-13-6-4-3-5-12(13)16(23)21-14/h3-6,10H,2,7-9H2,1H3,(H,18,22)(H,20,21,23)
• InChIKey: UMMJDUXEAOBUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3463104
• LogD (pH = 7.4): 2.3486083
• Log P: 2.3496501
• Molar Refractivity: 101.4811 cm^3
• Polarizability: 37.72733 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.76
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7