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

• ChemBase ID: 679371
• Molecular Formular: C29H36N2O4
• Molecular Mass: 476.60714
• Monoisotopic Mass: 476.26750764
• SMILES: c12CN(Cc3oc(cc3)COC)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H36N2O4/c1-32-22-28-9-8-27(35-28)20-31-15-16-33-29-10-7-24(17-25(29)19-31)18-30-13-11-26(12-14-30)34-21-23-5-3-2-4-6-23/h2-10,17,26H,11-16,18-22H2,1H3
• InChIKey: HPIPFTZFQNKCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16449378
• LogD (pH = 7.4): 2.6487284
• Log P: 3.793
• Molar Refractivity: 139.1738 cm^3
• Polarizability: 53.962467 Å^3
• Polar Surface Area: 47.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.31
• LOG S: -3.8
• Polar Surface Area: 47.31 Å^2
• Rotatable Bonds: 8