4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 605155
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C23H24N2O4/c1-15-3-5-16(6-4-15)17-9-18-13-25(7-8-29-23(18)21(27)10-17)14-19-11-20(26)22(28-2)12-24-19/h3-6,9-12,27H,7-8,13-14H2,1-2H3,(H,24,26)
• InChIKey: GMDSDBOKYQCUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.581933
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4018917
• LogD (pH = 7.4): 3.5633104
• Log P: 3.5695639
• Molar Refractivity: 111.6308 cm^3
• Polarizability: 44.29741 Å^3
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -1.85
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 4