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

• ChemBase ID: 707352
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: N1(C(=O)c2ccccc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H18N2O3/c24-19-12-17(16-7-4-8-22-13-16)11-18-14-23(9-10-26-20(18)19)21(25)15-5-2-1-3-6-15/h1-8,11-13,24H,9-10,14H2
• InChIKey: MRAFHLIGESHRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.733098
• LogD (pH = 7.4): 2.7889833
• Log P: 2.7925029
• Molar Refractivity: 98.9968 cm^3
• Polarizability: 38.881657 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.87
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2