7-(3,6-dimethylpyrazin-2-yl)-4-(oxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 388276
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)C2OCCCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CCCCO1
• InChI: InChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(6-8-28-20(16)17(25)10-15)21(26)18-5-3-4-7-27-18/h9-11,18,25H,3-8,12H2,1-2H3
• InChIKey: JTHFYGYMHJWVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-(oxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-(oxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-(tetrahydro-2H-pyran-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4070015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2573633
• LogD (pH = 7.4): 1.253225
• Log P: 1.2574475
• Molar Refractivity: 103.3211 cm^3
• Polarizability: 41.311207 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -2.84
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2