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

• ChemBase ID: 521520
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: c1(c(nn(c1)C)C)CN1Cc2cc(C3=Cc4c(C3)cccc4)ccc2OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H25N3O/c1-17-23(14-26(2)25-17)16-27-9-10-28-24-8-7-20(13-22(24)15-27)21-11-18-5-3-4-6-19(18)12-21/h3-8,11,13-14H,9-10,12,15-16H2,1-2H3
• InChIKey: CUDVSXIZBGLXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(1,3-dimethyl-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): 2.4698508
• LogD (pH = 7.4): 3.923518
• Log P: 4.113512
• Molar Refractivity: 125.5772 cm^3
• Polarizability: 43.409676 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: 4.33
• LOG S: -5.47
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3