N-[3-(cyclohexylsulfanyl)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 720026
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCCCSC1CCCCC1)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C18H24N2O3S/c21-17-12-23-16-11-13(7-8-15(16)20-17)18(22)19-9-4-10-24-14-5-2-1-3-6-14/h7-8,11,14H,1-6,9-10,12H2,(H,19,22)(H,20,21)
• InChIKey: PAWCKGDAJWFZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4288805
• LogD (pH = 7.4): 2.4288368
• Log P: 2.4288812
• Molar Refractivity: 97.7501 cm^3
• Polarizability: 36.90807 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.84
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6