{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

• ChemBase ID: 864236
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c2c(c[nH]n2)CN(CC2Oc3c(OC2)cccc3)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-25(13-17-14-26-19-8-4-5-9-20(19)27-17)12-16-11-23-24-22(16)21-10-15-6-2-3-7-18(15)28-21/h2-11,17H,12-14H2,1H3,(H,23,24)
• InChIKey: NFHOIWARLXPZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1505919
• LogD (pH = 7.4): 2.9223285
• Log P: 3.7056472
• Molar Refractivity: 106.4875 cm^3
• Polarizability: 43.465275 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.6
• LOG S: -4.23
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 5