7-(1H-inden-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 609598
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2CN(Cc3cn(nc3)C)CCOc2cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O/c1-25-14-17(13-24-25)15-26-8-9-27-23-7-6-20(12-22(23)16-26)21-10-18-4-2-3-5-19(18)11-21/h2-7,10,12-14H,8-9,11,15-16H2,1H3
• InChIKey: OFQJOOLZMCPAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-inden-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1H-inden-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1H-inden-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.565372
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5272086
• LogD (pH = 7.4): 3.8520472
• Log P: 3.982142
• Molar Refractivity: 120.9857 cm^3
• Polarizability: 41.646576 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -5.09
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3