4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 575131
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H22N2O4/c1-3-19-20(23-13-28-19)22(26)24-8-9-27-21-16(12-24)10-15(11-18(21)25)17-7-5-4-6-14(17)2/h4-7,10-11,13,25H,3,8-9,12H2,1-2H3
• InChIKey: GZUFNHMCDKALTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.573391
• LogD (pH = 7.4): 3.5709713
• Log P: 3.573422
• Molar Refractivity: 106.206 cm^3
• Polarizability: 41.125427 Å^3
• Polar Surface Area: 75.8 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: 1.98
• LOG S: -3.65
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3