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

• ChemBase ID: 589800
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1ncccc1C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1ncccc1C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-5-4-6-23-19(14)13-26-7-8-28-22-18(12-26)9-17(10-20(22)27)21-16(3)24-11-15(2)25-21/h4-6,9-11,27H,7-8,12-13H2,1-3H3
• InChIKey: TXWZKINVWKIGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5797694
• LogD (pH = 7.4): 2.2203379
• Log P: 2.2440462
• Molar Refractivity: 107.6839 cm^3
• Polarizability: 42.926975 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -0.99
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3