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

• ChemBase ID: 540390
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: CCn1cc(c(n1)C)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-3-25-15-20(17(2)23-25)14-24-13-19-11-7-8-12-21(19)26-22(16-24)18-9-5-4-6-10-18/h4-12,15,22H,3,13-14,16H2,1-2H3
• InChIKey: FCZFQXHWQOBTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7489688
• LogD (pH = 7.4): 3.4760594
• Log P: 4.0101976
• Molar Refractivity: 116.2338 cm^3
• Polarizability: 40.54329 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: 4.35
• LOG S: -4.19
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3