4-[4-(hydroxymethyl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 563027
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: N1(C(=O)c2ccc(cc2)CO)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H20N2O4/c25-14-15-3-5-16(6-4-15)22(27)24-8-9-28-21-19(13-24)10-18(11-20(21)26)17-2-1-7-23-12-17/h1-7,10-12,25-26H,8-9,13-14H2
• InChIKey: RWNVLSGKGVJHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[4-(hydroxymethyl)benzoyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[4-(hydroxymethyl)benzoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9657482
• LogD (pH = 7.4): 2.0216336
• Log P: 2.025153
• Molar Refractivity: 105.8127 cm^3
• Polarizability: 41.326866 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.38
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3