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

• ChemBase ID: 344368
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(C)n[nH]c1C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-14-6-4-5-7-19(14)17-10-18-12-25(8-9-27-22(18)21(26)11-17)13-20-15(2)23-24-16(20)3/h4-7,10-11,26H,8-9,12-13H2,1-3H3,(H,23,24)
• InChIKey: LUDQLGKWNJZBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2529912
• LogD (pH = 7.4): 3.6418297
• Log P: 3.8021164
• Molar Refractivity: 109.2944 cm^3
• Polarizability: 42.428635 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -3.69
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3