4-(2H-1,3-benzodioxol-4-ylmethyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 683504
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(Cc4c5OCOc5ccc4)CCOc3cc2)CC1
• Canonical SMILES: c1ccc(nc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C27H30N4O3/c1-2-9-28-26(6-1)31-12-10-29(11-13-31)17-21-7-8-24-23(16-21)19-30(14-15-32-24)18-22-4-3-5-25-27(22)34-20-33-25/h1-9,16H,10-15,17-20H2
• InChIKey: WWYFQWNKARKEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-4-ylmethyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-4-ylmethyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1,3-benzodioxol-4-ylmethyl)-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.91188914
• LogD (pH = 7.4): 3.625996
• Log P: 3.9895747
• Molar Refractivity: 132.7223 cm^3
• Polarizability: 51.05794 Å^3
• Polar Surface Area: 50.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -3.19
• Polar Surface Area: 50.3 Å^2
• Rotatable Bonds: 5