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

• ChemBase ID: 372841
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C22H23N3O3/c1-14-11-23-15(2)21(24-14)17-9-18-13-25(7-8-28-22(18)20(27)10-17)12-16-3-5-19(26)6-4-16/h3-6,9-11,26-27H,7-8,12-13H2,1-2H3
• InChIKey: HSFZJWPDDPDPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.147752
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2224782
• LogD (pH = 7.4): 2.4530575
• Log P: 2.56326
• Molar Refractivity: 107.3027 cm^3
• Polarizability: 42.659428 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -1.97
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3