7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 510235
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H26N4O3/c1-4-17-9-18(28-24-17)12-25-5-6-27-21-16(11-25)7-15(8-19(21)26)20-14(3)22-10-13(2)23-20/h7-8,10,18,26H,4-6,9,11-12H2,1-3H3
• InChIKey: DEUOXKAMVBMZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.409581
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9570553
• LogD (pH = 7.4): 2.0830317
• Log P: 2.1631923
• Molar Refractivity: 105.6764 cm^3
• Polarizability: 42.352764 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.54
• LOG S: -4.16
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4