{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]ethylamine

• ChemBase ID: 763433
• Molecular Formular: C21H38N4O3S
• Molecular Mass: 426.61642
• Monoisotopic Mass: 426.2664621
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN(CC)CC)CC)CC1OCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCN(CC)CC
• InChI: InChI=1S/C21H38N4O3S/c1-4-23(5-2)11-12-24(6-3)15-19-14-22-21(29(26,27)17-18-9-10-18)25(19)16-20-8-7-13-28-20/h14,18,20H,4-13,15-17H2,1-3H3
• InChIKey: DFEJBTHYHDXRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]ethylamine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}[2-(diethylamino)ethyl]ethylamine
• Synonyms: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N,N',N'-triethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7904912
• LogD (pH = 7.4): 0.9833422
• Log P: 1.9048322
• Molar Refractivity: 118.1852 cm^3
• Polarizability: 46.658237 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: 0.26
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 9