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

• ChemBase ID: 583235
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)C2CNCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1CNCC1
• InChI: InChI=1S/C19H21N3O3/c23-17-9-15(13-2-1-4-20-10-13)8-16-12-22(6-7-25-18(16)17)19(24)14-3-5-21-11-14/h1-2,4,8-10,14,21,23H,3,5-7,11-12H2
• InChIKey: ZZXGECCYYABAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.536026
• LogD (pH = 7.4): -1.9803507
• Log P: -0.19464391
• Molar Refractivity: 94.0029 cm^3
• Polarizability: 37.66105 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -2.05
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2