N-[2-(cyclohexylsulfanyl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 773597
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCSC1CCCCC1
• InChI: InChI=1S/C18H23N3O2S/c22-17(19-10-11-24-14-6-2-1-3-7-14)12-21-13-20-16-9-5-4-8-15(16)18(21)23/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,19,22)
• InChIKey: GYQTZIQGXUCZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.134101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.226081
• LogD (pH = 7.4): 2.227204
• Log P: 2.2272184
• Molar Refractivity: 98.8381 cm^3
• Polarizability: 36.94425 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.66
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6