[(3-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 833523
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: C1(C(=O)N2CCN(CC2)CCOc2cc(CN(Cc3ncc[nH]3)C)ccc2)Oc2c(C1)cccc2
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H33N5O3/c1-30(20-26-28-9-10-29-26)19-21-5-4-7-23(17-21)34-16-15-31-11-13-32(14-12-31)27(33)25-18-22-6-2-3-8-24(22)35-25/h2-10,17,25H,11-16,18-20H2,1H3,(H,28,29)
• InChIKey: LDZDJEOXUGPNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: [(3-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• Synonyms: (3-{2-[4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)(1H-imidazol-2-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13883772
• LogD (pH = 7.4): 2.1594484
• Log P: 2.2975476
• Molar Refractivity: 135.3157 cm^3
• Polarizability: 52.579582 Å^3
• Polar Surface Area: 73.93 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: 2.88
• LOG S: -2.3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 9