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

• ChemBase ID: 718153
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)C3Oc4c(C3)cccc4)CC2)ncccn1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H31N5O3/c33-26(25-19-22-5-1-2-6-24(22)35-25)28-13-4-18-34-23-9-7-21(8-10-23)20-31-14-16-32(17-15-31)27-29-11-3-12-30-27/h1-3,5-12,25H,4,13-20H2,(H,28,33)
• InChIKey: JKOALWVJORPCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864263
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4207314
• LogD (pH = 7.4): 2.8972173
• Log P: 3.1010578
• Molar Refractivity: 135.4988 cm^3
• Polarizability: 51.749283 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -4.93
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 9