7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(furan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 422065
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: c12CN(Cc3occc3)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccco1
• InChI: InChI=1S/C27H32N2O3/c1-2-5-22(6-3-1)21-32-25-10-12-28(13-11-25)18-23-8-9-27-24(17-23)19-29(14-16-31-27)20-26-7-4-15-30-26/h1-9,15,17,25H,10-14,16,18-21H2
• InChIKey: JCNUBALLIYJHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(furan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(2-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1213545
• LogD (pH = 7.4): 2.8226933
• Log P: 3.9972222
• Molar Refractivity: 127.7292 cm^3
• Polarizability: 49.6006 Å^3
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -3.54
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 7