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

• ChemBase ID: 485071
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c2c(c[nH]n2)CN(CC2OCCOC2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)CC1COCCO1
• InChI: InChI=1S/C18H21N3O3/c1-21(11-15-12-22-6-7-23-15)10-14-9-19-20-18(14)17-8-13-4-2-3-5-16(13)24-17/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: STGQDRDXMIJIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5442418
• LogD (pH = 7.4): 1.2295244
• Log P: 2.1253178
• Molar Refractivity: 91.5591 cm^3
• Polarizability: 37.563126 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: 2.4
• LOG S: -1.33
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 5