4-{[4-(furan-2-yl)phenyl]methyl}-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 848057
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: c1(N2CCN(Cc3cc4CN(Cc5ccc(c6occc6)cc5)CCOc4cc3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C29H31N5O2/c1-3-27(35-17-1)25-7-4-23(5-8-25)20-33-16-18-36-28-9-6-24(19-26(28)22-33)21-32-12-14-34(15-13-32)29-30-10-2-11-31-29/h1-11,17,19H,12-16,18,20-22H2
• InChIKey: BMSQHQKACDCNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(furan-2-yl)phenyl]methyl}-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[4-(furan-2-yl)phenyl]methyl}-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[4-(2-furyl)benzyl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0227702
• LogD (pH = 7.4): 3.8621252
• Log P: 4.452304
• Molar Refractivity: 142.9362 cm^3
• Polarizability: 55.547375 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -4.51
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 6