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

• ChemBase ID: 489079
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-3-25-19(8-9-23-25)22(27)24-10-11-28-21-17(14-24)12-16(13-20(21)26)18-7-5-4-6-15(18)2/h4-9,12-13,26H,3,10-11,14H2,1-2H3
• InChIKey: RWZIFZRGRJESBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-pyrazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-ethylpyrazole-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-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: 9.644229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.228221
• LogD (pH = 7.4): 3.2258146
• Log P: 3.2282658
• Molar Refractivity: 119.7244 cm^3
• Polarizability: 41.951553 Å^3
• Polar Surface Area: 67.59 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.12
• Polar Surface Area: 67.59 Å^2