N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]furan-3-carboxamide

• ChemBase ID: 334270
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: c1(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)cocc1
• Canonical SMILES: O=C(c1ccoc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H33N3O3/c1-21-6-3-9-26(22(21)2)30-14-12-29(13-15-30)19-23-7-4-8-25(18-23)33-16-5-11-28-27(31)24-10-17-32-20-24/h3-4,6-10,17-18,20H,5,11-16,19H2,1-2H3,(H,28,31)
• InChIKey: MODOMVCMOQEHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]furan-3-carboxamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]furan-3-carboxamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3845885
• LogD (pH = 7.4): 4.0991883
• Log P: 4.598296
• Molar Refractivity: 133.1378 cm^3
• Polarizability: 50.090202 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -5.54
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 9