7-(2-methylphenyl)-4-(pyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 583259
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C22H20N2O3/c1-15-5-2-3-7-19(15)17-11-18-14-24(9-10-27-21(18)20(25)12-17)22(26)16-6-4-8-23-13-16/h2-8,11-13,25H,9-10,14H2,1H3
• InChIKey: UPALIOVWXPVUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-(pyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-(pyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-(pyridin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.47

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.644232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.300982
• LogD (pH = 7.4): 3.303411
• Log P: 3.3059242
• Molar Refractivity: 104.038 cm^3
• Polarizability: 40.645233 Å^3
• Polar Surface Area: 62.66 Å^2