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

• ChemBase ID: 838871
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(C(=O)C2NCCOC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1COCCN1
• InChI: InChI=1S/C19H21N3O4/c23-17-9-14(13-2-1-3-20-10-13)8-15-11-22(5-7-26-18(15)17)19(24)16-12-25-6-4-21-16/h1-3,8-10,16,21,23H,4-7,11-12H2
• InChIKey: JUOYHUQUHFRBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.602504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1639547
• LogD (pH = 7.4): 0.27926674
• Log P: 0.44023472
• Molar Refractivity: 95.2804 cm^3
• Polarizability: 38.35368 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 2
• Log P: -0.4
• LOG S: -2.76