4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 367819
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c(onc1C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(C)noc1C)c1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-14-6-4-5-7-19(14)17-10-18-12-24(8-9-26-22(18)21(25)11-17)13-20-15(2)23-27-16(20)3/h4-7,10-11,25H,8-9,12-13H2,1-3H3
• InChIKey: OGNPJRYKOGBTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.646506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5509598
• LogD (pH = 7.4): 3.7640426
• Log P: 3.8624778
• Molar Refractivity: 107.049 cm^3
• Polarizability: 41.584465 Å^3
• Polar Surface Area: 58.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -3.49
• Polar Surface Area: 58.73 Å^2