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

• ChemBase ID: 464095
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c(nn(c1)CC)C)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C23H27N3O2/c1-4-26-15-19(17(2)24-26)14-25-13-18-9-5-7-11-21(18)28-23(16-25)20-10-6-8-12-22(20)27-3/h5-12,15,23H,4,13-14,16H2,1-3H3
• InChIKey: VBFYYJSKQTUUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8770907
• LogD (pH = 7.4): 3.5077364
• Log P: 3.8525267
• Molar Refractivity: 122.697 cm^3
• Polarizability: 43.042595 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -4.68
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3