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

• ChemBase ID: 376709
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)nccs1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1nccs1)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-9-20-12(2)16(21-11)13-7-14-10-22(18-19-3-6-25-18)4-5-24-17(14)15(23)8-13/h3,6-9,23H,4-5,10H2,1-2H3
• InChIKey: GUTOPICIIDZTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.407054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3747902
• LogD (pH = 7.4): 2.3722725
• Log P: 2.3765152
• Molar Refractivity: 95.8894 cm^3
• Polarizability: 37.589104 Å^3
• Polar Surface Area: 71.37 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: 1.27
• LOG S: -2.87
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 2