3-(methylsulfanyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

• ChemBase ID: 671762
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-23-11-10-17(22)20-15-8-5-9-16-14(15)12-19-18(21-16)13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,22)
• InChIKey: OSUXOOOFCORGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• IUPAC Traditional name: 3-(methylsulfanyl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• Synonyms: 3-(methylthio)-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3568945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.241996
• LogD (pH = 7.4): 3.2422223
• Log P: 3.2422252
• Molar Refractivity: 104.8898 cm^3
• Polarizability: 37.00936 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -4.93
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4