N-{3-[(4-chlorophenyl)sulfanyl]propyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 669023
• Molecular Formular: C18H17ClN2O3S
• Molecular Mass: 376.85718
• Monoisotopic Mass: 376.06484109
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCCCSc1ccc(Cl)cc1)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN2O3S/c19-13-3-5-14(6-4-13)25-9-1-8-20-18(23)12-2-7-15-16(10-12)24-11-17(22)21-15/h2-7,10H,1,8-9,11H2,(H,20,23)(H,21,22)
• InChIKey: APUZTPRYYDMODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-{3-[(4-chlorophenyl)thio]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): 2.819094
• LogD (pH = 7.4): 2.8190503
• Log P: 2.8190947
• Molar Refractivity: 101.3675 cm^3
• Polarizability: 38.046566 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: 3.12
• LOG S: -4.61
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6