N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiomorpholine-4-carboxamide

• ChemBase ID: 512645
• Molecular Formular: C13H14ClN3O3S
• Molecular Mass: 327.78656
• Monoisotopic Mass: 327.04444
• SMILES: C(=O)(N1CCSCC1)Nc1cc2c(OCC(=O)N2)c(c1)Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2Cl)NC(=O)N1CCSCC1
• InChI: InChI=1S/C13H14ClN3O3S/c14-9-5-8(6-10-12(9)20-7-11(18)16-10)15-13(19)17-1-3-21-4-2-17/h5-6H,1-4,7H2,(H,15,19)(H,16,18)
• InChIKey: KNLWSCIAPXSGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)thiomorpholine-4-carboxamide
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.356402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0713338
• LogD (pH = 7.4): 1.0712887
• Log P: 1.0713344
• Molar Refractivity: 84.3231 cm^3
• Polarizability: 31.03993 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.77
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1