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

• ChemBase ID: 515230
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C21H21N5O3/c1-12-8-24-17(10-22-12)21(28)26-4-5-29-20-16(11-26)6-15(7-18(20)27)19-14(3)23-9-13(2)25-19/h6-10,27H,4-5,11H2,1-3H3
• InChIKey: ZPEWTUQIFVTWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.406971
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.30521104
• LogD (pH = 7.4): 0.30107388
• Log P: 0.30529663
• Molar Refractivity: 105.5566 cm^3
• Polarizability: 41.50009 Å^3
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.3
• LOG S: -3.62
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 2