N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase ID: 680784
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: CCSCCN(C(=O)c1nc(=O)[nH]c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C19H25N3O2S/c1-2-25-13-12-22(14-8-4-3-5-9-14)18(23)17-15-10-6-7-11-16(15)20-19(24)21-17/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,20,21,24)
• InChIKey: IUNOSYWDXRDEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1H-quinazoline-4-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-oxo-1,2-dihydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.065831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.459175
• LogD (pH = 7.4): 3.4582965
• Log P: 3.4591863
• Molar Refractivity: 103.306 cm^3
• Polarizability: 38.987774 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: 2.45
• LOG S: -4.05
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5