1-(furan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase ID: 735142
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N2O3/c23-20(17-7-13-25-19-6-2-1-4-16(19)14-17)22-10-8-21(9-11-22)15-18-5-3-12-24-18/h1-6,12,17H,7-11,13-15H2
• InChIKey: YXSXTXDDTAIAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• Synonyms: 1-(2-furylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3038808
• LogD (pH = 7.4): 2.1997
• Log P: 2.2395937
• Molar Refractivity: 95.9419 cm^3
• Polarizability: 37.15197 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.98
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3