N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 752424
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc3c(N(CCO3)C)cc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C15H20N2O5S/c1-16-5-6-22-14-7-10(3-4-11(14)16)15(19)17(2)12-8-23(20,21)9-13(12)18/h3-4,7,12-13,18H,5-6,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: XFYBLZPKOSCNMV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695168
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86012816
• LogD (pH = 7.4): -0.8601254
• Log P: -0.8601252
• Molar Refractivity: 85.0871 cm^3
• Polarizability: 33.156994 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.21
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2