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

• ChemBase ID: 578992
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2c[nH]nc2c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O/c1-15-12-23(13-17-9-5-6-10-19(17)24-15)14-18-11-21-22-20(18)16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3,(H,21,22)
• InChIKey: XPHCVXHGHXONMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5915389
• LogD (pH = 7.4): 3.356296
• Log P: 4.063754
• Molar Refractivity: 96.5779 cm^3
• Polarizability: 38.42356 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -2.94
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3