N-[(2R)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide

• ChemBase ID: 781106
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)[C@H](NC(=O)C)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CC[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)NC(=O)C
• InChI: InChI=1S/C20H23N3O4/c1-3-17(22-13(2)24)20(26)23-7-8-27-19-16(12-23)9-15(10-18(19)25)14-5-4-6-21-11-14/h4-6,9-11,17,25H,3,7-8,12H2,1-2H3,(H,22,24)/t17-/m1/s1
• InChIKey: HOWRYKKGNNXCIB-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R)-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
• Synonyms: N-{(1R)-1-[(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.600671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8649269
• LogD (pH = 7.4): 0.920809
• Log P: 0.9243317
• Molar Refractivity: 100.1477 cm^3
• Polarizability: 39.91407 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.6
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4