4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 545939
• Molecular Formular: C26H25ClN4O3
• Molecular Mass: 476.9547
• Monoisotopic Mass: 476.16151836
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H25ClN4O3/c1-32-23-13-18(22-4-3-5-24(29-22)33-2)12-19-15-31(10-11-34-26(19)23)16-20-14-28-30-25(20)17-6-8-21(27)9-7-17/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,28,30)
• InChIKey: NUDAGJPWRODBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: false
• Acid pKa: 14.473276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.53275
• LogD (pH = 7.4): 5.0852513
• Log P: 5.345742
• Molar Refractivity: 132.8111 cm^3
• Polarizability: 53.47725 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.18
• LOG S: -5.34
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4