(but-2-yn-1-yl)({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine

• ChemBase ID: 497625
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1ccco1
• InChI: InChI=1S/C22H23N3O3/c1-3-4-9-25(16-19-6-5-10-26-19)15-18-14-24(2)23-22(18)17-7-8-20-21(13-17)28-12-11-27-20/h5-8,10,13-14H,9,11-12,15-16H2,1-2H3
• InChIKey: IIZWWFIRRQOQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-2-yn-1-yl)({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC Traditional name: but-2-yn-1-yl({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl})(furan-2-ylmethyl)amine
• Synonyms: 2-butyn-1-yl{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-furylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0887022
• LogD (pH = 7.4): 3.545854
• Log P: 3.7379436
• Molar Refractivity: 119.3102 cm^3
• Polarizability: 42.082535 Å^3
• Polar Surface Area: 52.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.91
• LOG S: -3.64
• Polar Surface Area: 52.66 Å^2
• Rotatable Bonds: 7