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

• ChemBase ID: 388314
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1ccncc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1ccncc1)C
• InChI: InChI=1S/C21H22N4O2/c1-14-11-23-15(2)20(24-14)17-9-18-13-25(12-16-3-5-22-6-4-16)7-8-27-21(18)19(26)10-17/h3-6,9-11,26H,7-8,12-13H2,1-2H3
• InChIKey: GZEQCNXBGHJBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.409438
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4823204
• LogD (pH = 7.4): 1.5757127
• Log P: 1.6491529
• Molar Refractivity: 103.1649 cm^3
• Polarizability: 41.159225 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: 1.12
• LOG S: -0.49
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3