{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase ID: 681466
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)Cc1ccno1
• InChI: InChI=1S/C24H22N4O2/c1-27(17-21-11-12-25-30-21)15-20-16-28(14-18-7-3-2-4-8-18)26-24(20)23-13-19-9-5-6-10-22(19)29-23/h2-13,16H,14-15,17H2,1H3
• InChIKey: CHWMKJDENJPSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2800317
• LogD (pH = 7.4): 3.880257
• Log P: 4.1881957
• Molar Refractivity: 127.5316 cm^3
• Polarizability: 46.505276 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.17
• LOG S: -4.7
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 7