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

• ChemBase ID: 528060
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1)O
• InChI: InChI=1S/C22H22N2O4/c1-27-18-5-6-20(25)16(11-18)13-24-8-9-28-22-17(14-24)10-15(12-21(22)26)19-4-2-3-7-23-19/h2-7,10-12,25-26H,8-9,13-14H2,1H3
• InChIKey: RTKVSUNUKANNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.980767
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4857049
• LogD (pH = 7.4): 3.0643497
• Log P: 3.218109
• Molar Refractivity: 106.7398 cm^3
• Polarizability: 42.53597 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: 3.06
• LOG S: -3.23
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 3