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

• ChemBase ID: 514967
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3occc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccco1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H33N3O3/c1-21-7-3-10-25(22(21)2)30-15-13-29(14-16-30)20-23-8-4-9-24(19-23)32-18-6-12-28-27(31)26-11-5-17-33-26/h3-5,7-11,17,19H,6,12-16,18,20H2,1-2H3,(H,28,31)
• InChIKey: CDICJYMORJZMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3045897
• LogD (pH = 7.4): 4.0191894
• Log P: 4.5182977
• Molar Refractivity: 133.0153 cm^3
• Polarizability: 50.093716 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: -5.84
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 9