5-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 378906
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c1-26-19-5-2-4-16-12-25(8-3-9-27-22(16)19)13-17-11-23-24-21(17)15-6-7-18-20(10-15)29-14-28-18/h2,4-7,10-11H,3,8-9,12-14H2,1H3,(H,23,24)
• InChIKey: KLJWTQNLPMQIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8231251
• LogD (pH = 7.4): 2.5693889
• Log P: 3.1727011
• Molar Refractivity: 109.2546 cm^3
• Polarizability: 43.332764 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -2.6
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3