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

• ChemBase ID: 399168
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1CCC1
• InChI: InChI=1S/C19H20N2O3/c22-17-10-15(14-5-2-6-20-11-14)9-16-12-21(7-8-24-18(16)17)19(23)13-3-1-4-13/h2,5-6,9-11,13,22H,1,3-4,7-8,12H2
• InChIKey: IMGZKDQARPQZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1032882
• LogD (pH = 7.4): 2.159174
• Log P: 2.1626933
• Molar Refractivity: 90.3265 cm^3
• Polarizability: 36.134953 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: 1.56
• LOG S: -2.9
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2