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

• ChemBase ID: 348663
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N5O2/c1-4-26-6-5-22-19(26)13-25-7-8-28-21-17(12-25)9-16(10-18(21)27)20-15(3)23-11-14(2)24-20/h5-6,9-11,27H,4,7-8,12-13H2,1-3H3
• InChIKey: VEHYDMOHDVAVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.408628
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.77755797
• LogD (pH = 7.4): 1.3758268
• Log P: 1.4020058
• Molar Refractivity: 107.2489 cm^3
• Polarizability: 42.465836 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -2.41
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4