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

• ChemBase ID: 751513
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2cc(C3=Cc4c(C3)cccc4)ccc2OCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H27N3O/c1-3-28-17-24(18(2)26-28)16-27-10-11-29-25-9-8-21(14-23(25)15-27)22-12-19-6-4-5-7-20(19)13-22/h4-9,12,14,17H,3,10-11,13,15-16H2,1-2H3
• InChIKey: OKNYTRGUKZJIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-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): 2.8807545
• LogD (pH = 7.4): 4.2993984
• Log P: 4.47032
• Molar Refractivity: 130.3258 cm^3
• Polarizability: 45.255398 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.86
• LOG S: -5.9
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3