{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 554734
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c2c(c[nH]n2)CN(CCC2OCCCC2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)CCC1CCCCO1
• InChI: InChI=1S/C20H25N3O2/c1-23(10-9-17-7-4-5-11-24-17)14-16-13-21-22-20(16)19-12-15-6-2-3-8-18(15)25-19/h2-3,6,8,12-13,17H,4-5,7,9-11,14H2,1H3,(H,21,22)
• InChIKey: LGPATBOCBZMPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.011641394
• LogD (pH = 7.4): 1.5620637
• Log P: 3.2541442
• Molar Refractivity: 99.492 cm^3
• Polarizability: 40.593365 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -3.69
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 6