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

• ChemBase ID: 453339
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CN(CCO2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O3/c1-2-4-17-15(3-1)11-23(7-8-24-17)12-16-10-21-22-20(16)14-5-6-18-19(9-14)26-13-25-18/h1-6,9-10H,7-8,11-13H2,(H,21,22)
• InChIKey: KMAQIOQWVDVJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2639998
• LogD (pH = 7.4): 2.907589
• Log P: 3.2704127
• Molar Refractivity: 97.926 cm^3
• Polarizability: 38.977154 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -2.32
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3