{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase ID: 430287
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: n1c(onc1c1ccccc1)C(NCc1c(nn(c1)C)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H23N5O3/c1-15(23-25-22(27-31-23)16-6-4-3-5-7-16)24-13-18-14-28(2)26-21(18)17-8-9-19-20(12-17)30-11-10-29-19/h3-9,12,14-15,24H,10-11,13H2,1-2H3
• InChIKey: GXDRTEMKMJDMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5227666
• LogD (pH = 7.4): 3.7975538
• Log P: 3.910824
• Molar Refractivity: 138.3917 cm^3
• Polarizability: 46.178257 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.29
• LOG S: -4.56
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6