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

• ChemBase ID: 523297
• Molecular Formular: C13H17N3O5S
• Molecular Mass: 327.35618
• Monoisotopic Mass: 327.08889166
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17N3O5S/c1-16(2)22(19,20)6-5-14-13(18)9-3-4-10-11(7-9)21-8-12(17)15-10/h3-4,7H,5-6,8H2,1-2H3,(H,14,18)(H,15,17)
• InChIKey: ANURZIJZPRWXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2783035
• LogD (pH = 7.4): -1.2783474
• Log P: -1.2783028
• Molar Refractivity: 80.8153 cm^3
• Polarizability: 30.827637 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -2.21
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4