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

• ChemBase ID: 524066
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C20H21N5O3/c1-11-8-21-12(2)17(24-11)14-6-15-9-25(4-5-28-19(15)16(26)7-14)20(27)18-13(3)22-10-23-18/h6-8,10,26H,4-5,9H2,1-3H3,(H,22,23)
• InChIKey: NEPZUTGPSQSZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.393649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.026100736
• LogD (pH = 7.4): 0.15000834
• Log P: 0.15632227
• Molar Refractivity: 103.0747 cm^3
• Polarizability: 40.108562 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -2.33
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2