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

• ChemBase ID: 327999
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)c2cc(ncc2)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H21N3O3/c1-2-19-11-15(5-7-24-19)22(27)25-8-9-28-21-18(14-25)10-17(12-20(21)26)16-4-3-6-23-13-16/h3-7,10-13,26H,2,8-9,14H2,1H3
• InChIKey: QRLUKGIBBONQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.337517
• LogD (pH = 7.4): 2.403092
• Log P: 2.4067364
• Molar Refractivity: 106.0583 cm^3
• Polarizability: 41.582947 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.85
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3