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

• ChemBase ID: 404970
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c2c(c[nH]n2)CNCCC2Oc3c(OC2)cccc3)oc2c(c1)cccc2
• Canonical SMILES: C(CC1COc2c(O1)cccc2)NCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-2-6-18-15(5-1)11-21(28-18)22-16(13-24-25-22)12-23-10-9-17-14-26-19-7-3-4-8-20(19)27-17/h1-8,11,13,17,23H,9-10,12,14H2,(H,24,25)
• InChIKey: TVSAAKVHZYTNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22798349
• LogD (pH = 7.4): 1.4087046
• Log P: 3.382559
• Molar Refractivity: 106.0582 cm^3
• Polarizability: 43.465355 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.41
• LOG S: -4.72
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 6