5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 754455
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H22N4O4/c1-11-7-20-12(2)17(22-11)13-5-14-9-23(10-15-8-21-19(25)27-15)3-4-26-18(14)16(24)6-13/h5-7,15,24H,3-4,8-10H2,1-2H3,(H,21,25)
• InChIKey: KBMSKMUKWUFERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 5-{[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.409412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5580459
• LogD (pH = 7.4): 0.58733314
• Log P: 0.6717483
• Molar Refractivity: 97.4276 cm^3
• Polarizability: 39.162033 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.87
• LOG S: -1.64
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 3