N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase ID: 733148
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-27(22-11-13-29-14-12-22)17-21-18-28(16-19-7-3-2-4-8-19)26-25(21)24-15-20-9-5-6-10-23(20)30-24/h2-10,15,18,22H,11-14,16-17H2,1H3
• InChIKey: TYEPKITZNVRWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC Traditional name: N-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}-N-methyloxan-4-amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• Log P: 4.1403623
• Molar Refractivity: 130.075 cm^3
• Polarizability: 48.29739 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.777185
• LogD (pH = 7.4): 2.1231625

供应商提供(Chembridge)

• Log P: 4.06
• LOG S: -4.16
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0