methyl 4-{[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 653828
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-3-5-15(6-4-14)16-9-17-12-25(7-8-29-21(17)19(26)10-16)13-18-11-23-24-20(18)22(27)28-2/h3-6,9-11,26H,7-8,12-13H2,1-2H3,(H,23,24)
• InChIKey: SVGHXRVOGMOBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.264765
• LogD (pH = 7.4): 3.6488712
• Log P: 3.6605122
• Molar Refractivity: 111.2065 cm^3
• Polarizability: 43.306435 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -2.92
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5