1-(1-benzoxepine-4-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 424429
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C23H24N2O3/c1-17-16-24(20-8-4-6-10-22(20)27-2)12-13-25(17)23(26)19-11-14-28-21-9-5-3-7-18(21)15-19/h3-11,14-15,17H,12-13,16H2,1-2H3
• InChIKey: PBTJPALBUDFQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoxepine-4-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC Traditional name: 1-(1-benzoxepine-4-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• Synonyms: 1-(1-benzoxepin-4-ylcarbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5496051
• LogD (pH = 7.4): 3.5499601
• Log P: 3.5499647
• Molar Refractivity: 111.2879 cm^3
• Polarizability: 42.012985 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.42
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3