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

• ChemBase ID: 364056
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-3-19-15-25(13-17-11-20(26-2)9-10-21(17)27-19)14-18-12-23-24-22(18)16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,23,24)
• InChIKey: CUESMQAWDHBZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-ethyl-7-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-ethyl-7-methoxy-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: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1141753
• LogD (pH = 7.4): 3.8533792
• Log P: 4.4286056
• Molar Refractivity: 107.5651 cm^3
• Polarizability: 42.75083 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -3.04
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3