1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 569459
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H24N2O3/c1-15-14-22(18-5-3-4-6-20(18)25-2)10-11-23(15)21(24)17-7-8-19-16(13-17)9-12-26-19/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: OHDRNGXZJOTFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1502407
• LogD (pH = 7.4): 3.1505945
• Log P: 3.150599
• Molar Refractivity: 102.1332 cm^3
• Polarizability: 38.442574 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: 2.68
• LOG S: -4.06
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3