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

• ChemBase ID: 364343
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H19N3O5S/c19-14-10-23-13-9-11(3-4-12(13)17-14)15(20)16-5-8-24(21,22)18-6-1-2-7-18/h3-4,9H,1-2,5-8,10H2,(H,16,20)(H,17,19)
• InChIKey: XKSINIGBMMAPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: 3-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: 3-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-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): -0.8725061
• LogD (pH = 7.4): -0.8725499
• Log P: -0.87250537
• Molar Refractivity: 88.3563 cm^3
• Polarizability: 33.765835 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: -0.36
• LOG S: -2.78
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4