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

• ChemBase ID: 339114
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c2c(c[nH]n2)CNCC2OCCOC2)oc2c(c1)cccc2
• Canonical SMILES: C1COC(CO1)CNCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H19N3O3/c1-2-4-15-12(3-1)7-16(23-15)17-13(9-19-20-17)8-18-10-14-11-21-5-6-22-14/h1-4,7,9,14,18H,5-6,8,10-11H2,(H,19,20)
• InChIKey: WINWAQKOZVFFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2914019
• LogD (pH = 7.4): 0.18676928
• Log P: 1.74227
• Molar Refractivity: 86.2644 cm^3
• Polarizability: 35.718216 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -2.51
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5