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

• ChemBase ID: 394810
• Molecular Formular: C31H37N3O3
• Molecular Mass: 499.64378
• Monoisotopic Mass: 499.28349206
• SMILES: O1C(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H37N3O3/c1-23-8-5-12-28(24(23)2)34-17-15-33(16-18-34)22-25-9-6-11-27(20-25)36-19-7-14-32-31(35)30-21-26-10-3-4-13-29(26)37-30/h3-6,8-13,20,30H,7,14-19,21-22H2,1-2H3,(H,32,35)
• InChIKey: CKIDLCHWTIRVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.158917
• LogD (pH = 7.4): 4.8735166
• Log P: 5.372625
• Molar Refractivity: 148.9709 cm^3
• Polarizability: 57.080406 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.38
• LOG S: -6.5
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9